The authors have successfully induced and characterized a channel-like deformation mechanism in pure tungsten, providing a new experimental pathway to evaluate irradiation damage in future nuclear fusion reactors. While this phenomenon, where atomic layers slide rigidly like a solid cylinder being forced through a tight tube, is known to occur as a destructive byproduct of intense radiation inside fusion environments, it has previously been highly difficult to isolate and study in a controlled manner. In this work, they overcame this challenge by precisely pressing a microscopic tip into a specifically oriented tungsten single-crystal. Using advanced electron microscopy techniques, they studied the resulting atomic displacements and determined the channel-like deformation for the first time in this crystal structure. This opens a new avenue to study defect formation and propagation, critical for understanding fundamental plastic yielding and analyzing structurally identical irradiation-induced defects.

[Phys. Rev. Materials 10, L090601] Published Mon Sep 14, 2026

Symbolic regression tools like SISSO can model materials properties as compact analytical formulas depending on key physical parameters. In this contribution, a derivative-based sensitivity analysis is used to quantify how strongly each selected physical parameter drives a SISSO model’s predictions. Applied to the equilibrium lattice constant of perovskites, this approach pinpoints valence orbital radii, nuclear charges, and their products as the most important governing quantities. The partial-effects method offers a computationally efficient, physically intuitive alternative to techniques like SHAP for interpreting symbolic-regression models.

[Phys. Rev. Materials 10, 093601] Published Tue Sep 08, 2026

We investigate the spin Hall effect (SHE) in a van der Waals (vdW) ferromagnet Fe5GeTe2 (FGT) with a Curie temperature TC of 310 K utilizing the spin-torque ferromagnetic resonance method. The effective spin Hall conductivity is clearly enhanced with decreasing temperature, unlike the anomalous Hall conductivity, reflecting the variation in the band structure accompanied by the complicated magnetic ordering of the FGT. The results provide a deep understanding of the SHE in magnetic materials to open a new route for novel functionalities in vdW materials-based spintronic devices.

[Phys. Rev. Materials 10, 094002] Published Tue Sep 08, 2026

Why do relaxor ferroelectrics exhibit giant dielectric and piezoelectric responses over such a broad temperature range? By combining rapid-cooling synchrotron x-ray diffraction with neutron scattering, this work shows that phase transitions in PMN-xPT are remarkably sluggish and can even be bypassed by fast cooling. At the same time, the polar nanoregions display scale-free critical correlations in both space and time over the temperature range where the giant response appears. These results suggest that slow phase-transition kinetics sustain an extended critical state, providing a new physical picture for the origin of giant relaxor responses.

[Phys. Rev. Materials 10, L091402] Published Tue Sep 08, 2026

The dendritic microstructure that develops during solidification of metallic alloys plays a significant role in defining the characteristics of the material. The shape of dendrite tips directly influences the overall dendritic pattern, but in situ characterization of dendrite tips in bulk systems du…

[Phys. Rev. Materials 10, 093401] Published Fri Sep 04, 2026

Machine-learning interatomic potentials now model complex alloys with near $ab$ $initio$ precision, but two challenges persist. Researchers must generate training data tailored to the physical process of interest, and they need validation metrics that go beyond simple statistical errors. Here the authors introduce a crystal-symmetry-based enumeration scheme for structural phase transformations in multicomponent alloys and a semi-grand-canonical Kendall-τ that quantifies thermodynamic accuracy across composition. These tools yield a general-purpose Mg-Nd potential. Simulations reveal a subtle interplay between chemical ordering and structural rearrangement and elucidate the continuous hcp-to-bcc transition underlying precipitation in this alloy.

[Phys. Rev. Materials 10, 093802] Published Fri Sep 04, 2026

The layered honeycomb antiferromagnets CrCl₃ and $\alpha$-RuCl₃ undergo similar first-order, temperature-driven layer-stacking rearrangements, yet respond remarkably differently to thermal cycling. CrCl₃ evolves smoothly through the transition and remains largely reversible, whereas $\alpha$-RuCl₃ shows an abrupt in-plane lattice discontinuity and accumulates structural disorder upon repeated cycling. Their magnetic correlations are also distinct, with diffuse magnetic scattering in CrCl₃ persisting to ~40 K, well above its ordering temperature, while no comparable quasi-static correlations are observed in $\alpha$-RuCl₃. These contrasts point to markedly different coupling between layer stacking, strain, and magnetism.

[Phys. Rev. Materials 10, 094001] Published Thu Sep 03, 2026

Magnetism sensitive only to the outermost atomic layer of a material is difficult to detect by x-rays. This is demonstrated using synchrotron x-ray scanning tunneling microscopy in spectroscopic mode, which simultaneously measures ensemble-averaged and surface-atomic-layer magnetism in an ultrathin Ni film. X-ray magnetic circular dichroism reveals an enhancement of orbital and spin magnetic moments in the outermost layer relative to the film average. This work opens a new experimental route for quantitative, element-specific magnetometry with atomic-layer sensitivity.

[Phys. Rev. Materials 10, L091401] Published Tue Sep 01, 2026

Nitrogen-vacancy centers in diamond are widely used as quantum sensors, but creating shallow ensembles with high yield and reasonable spin coherence remains challenging. We show that high-angle nitrogen ion implantation efficiently forms shallow NV ensembles. Implanting ions at angles above 60° gives NV yields approaching 10% with effective depths below 10 nm. The oblique geometry enhances near-surface vacancy generation while keeping nitrogen close to the surface, improving the conditions for NV formation. The resulting ensembles retain stable charge states and useful spin coherence, offering a practical platform for nanoscale NMR and NQR sensing.

[Phys. Rev. Materials 10, 086202] Published Tue Aug 11, 2026

Bismuth is a promising spin current generator owing to its strong spin–orbit coupling, spin-polarized surface states, and large intrinsic spin Hall conductivity predicted by theory. Yet experimental reports of spin–charge interconversion efficiencies remain remarkably inconsistent. The authors compare structural, spectroscopic, and spin–orbit torque measurements of epitaxial and polycrystalline Bi layers in combination with different metal spacers and ferromagnets. The results reveal extensive interdiffusion and dewetting unless Ag overlayers are used to preserve the structural and chemical integrity of Bi, unlocking a giant bulk spin Hall angle exceeding unity and highlighting the potential of Bi for spintronic applications.

[Phys. Rev. Materials 10, 074406] Published Thu Jul 09, 2026

Magnetic skyrmions are promising nanoscale information carriers, but creating them efficiently remains a central challenge. Here the authors show that a multilayer’s own dipolar field can be turned from a complication into a design tool. By reversing the Ir/Co/Pt stacking order in half of the film, the layer-resolved Dzyaloshinskii–Moriya interaction is made to work with, rather than against, the dipolar field. This dipolar-field-enhanced effective DMI enables both nanosecond current pulses and femtosecond laser pulses to generate up to twenty times denser, more stable skyrmion populations—without substantially changing the nucleation threshold.

[Phys. Rev. Materials 10, 064415] Published Mon Jun 29, 2026

Topological insulators are known for their highly efficient spin-to-charge conversion, capable of exerting spin-orbit torques in adjacent magnetic multilayers, yet their usefulness in the manipulation of spin textures remains largely unexplored. This work describes the optimization process of a combined topological insulator-magnetic multilayer heterostructure where, through the minimization of the density of characteristic Bi${}_2$Se${}_3$ surface terraces and the insertion of a refractory metal buffer layer, conventional magnetic multilayers with full perpendicular magnetic anisotropy can be grown. Labyrinthine, zero-field domains de-pinned from the TI topography are observed, raising the possibility of future, highly efficient electrical control of hosted spin textures.

[Phys. Rev. Materials 10, 064413] Published Wed Jun 24, 2026

Interfacial engineering offers a powerful route to control electronic states in correlated oxides. Here, the authors demonstrate tunable Co 3$d$ orbital occupancy in LaCoO${}_3$ heterostructures, spanning partial $d^5$ to $d^7$ configurations via tailored interfaces with LaTiO₃, LaMnO₃, LaNiO₃, and LaAlO₃. Combining X-ray absorption spectroscopy with multiplet calculations reveals interface-dependent charge transfer and spin-state modulation, while atomic-scale microscopy links these effects to strain and structural distortions. Notably, inserting a LaAlO₃ spacer suppresses charge transfer, stabilizing an unexpected low-spin $d^6$ state. These findings highlight how interfacial design governs orbital occupation and spin, providing a versatile platform for tuning functionality in oxide electronics and catalysis.

[Phys. Rev. Materials 10, 066003] Published Mon Jun 22, 2026

The deformation and flow of complex soft materials are ubiquitous both in nature and across many industrial applications, such as landslides, extrusion flows, and additive manufacturing. This paper reconciles bulk rheological measurements with microscopic dynamics to elucidate complex deformation pathways and fracture events in concentrated suspensions embedded in a hard gel matrix. The results demonstrate that the deformation of such composites is complex, where heterogeneous yielding and fracture coexist and negatively impact shape fidelity in direct ink writing. Rheo-microscopy enables the establishment of a phase diagram to map concentration-dependent deformation regimes and define the boundaries between affine deformation, banding, and fracture.

[Phys. Rev. Materials 10, 065604] Published Thu Jun 11, 2026

Epitaxial strain is a powerful route for engineering ferroelectric phases, yet the role of film orientation remains largely underexplored. Using first-principles-based molecular dynamics, we show that biaxial (110) strain can stabilize a rich variety of nanoscale states, including unusual domains, heterophases, superdomains, and antiferroelectric-like ordering, in the chemically simple perovskites BaTiO${}_3$, KNbO${}_3$, and PbTiO${}_3$. These metastable configurations, persisting across broad strain–temperature ranges, not only point to promising opportunities for large and adaptive functional responses, but also highlight the importance of symmetry breaking by film orientation in ferroelectric materials design.

[Phys. Rev. Materials 10, 064405] Published Mon Jun 08, 2026

Linking crack initiation in silicate glasses to shear banding identifies shear localization as a key driver of fracture in this archetypal brittle material. The results unify network glasses with other families of amorphous solids, such as bulk metallic glasses and glassy polymers, by exposing common mechanisms of plastic deformation. This universality calls for a general theory of flow and failure in amorphous solids.

[Phys. Rev. Materials 10, 065603] Published Mon Jun 08, 2026

High-entropy alloy superconductors provide a unique platform to explore the interplay between disorder, lattice distortion, and superconductivity. Here, the author investigate the effect of incorporating the magnetic element Cr in a high entropy alloy superconductor (TiVTa)${}_{0.6}$Nb${}_{0.4-x}$Cr${}_x$, revealing a systematic suppression of superconductivity despite nearly constant valence electron count. We show that magnetic impurity scattering drives pair breaking consistent with Abrikosov–Gor’kov theory in this highly disordered system, while strong local lattice distortion coexists with long-range crystalline order.

[Phys. Rev. Materials 10, 064803] Published Thu Jun 04, 2026

The $S=3/2$ compound Cs${}_2$CoI${}_4$ is a new member of the celebrated family of frustrated magnets Cs${}_2$MX${}_4$ ($M$ = transition metal ion; $X$ = halogen or oxygen). Thermodynamic and neutron scattering measurements reveal a complex magnetic phase diagram and excitation spectrum markedly different from related compounds. A structural phase transition is central to understanding this behavior. Based on the solved low-temperature crystal structure, a spin Hamiltonian is constructed that captures the observed spin dynamics and provides a qualitative understanding of the phase diagram.

[Phys. Rev. Materials 10, 054420] Published Fri May 29, 2026

Relativistic spin-orbit coupling (SOC) is an important ingredient for discovering novel electronic phenomena in quantum materials. In this work, the authors investigate the consequences of strong SOC on the physical properties of the LaPn${}_2$ (Pn = Sb, Bi) class of layered square-net materials via the synthesis of LaBi${}_2$ thin films. They report a layer-by-layer growth mode, a previously mis-indexed monoclinic structure type, and classify the compound as a good metal displaying superconductivity at ~0.55 K. Compared to LaSb${}_2$, density functional theory calculations attribute the enhanced metallic behavior and growth dynamics of LaBi${}_2$ to significant relativistic corrections to its electronic band structure.

[Phys. Rev. Materials 10, 053401] Published Thu May 21, 2026

From Atoms to Devices: SCACS, Bridging the Longstanding Scale Gap in Heat Transport SCACS (Simulator Collection for Atomic-to-Continuum Scales) is a first-of-its-kind simulation framework that connects atomic-scale material structure directly to device-scale predictions of heat flow. This solves a longstanding problem in science and engineering: how to use atomic-level information to predict the behavior of real materials and devices. Statistical mechanics is a classic example of linking microscopic physics to large-scale properties such as temperature and pressure. In a similar spirit, SCACS links atomic, mesoscopic, and macroscopic descriptions of thermal transport in a continuous and practical way. The method starts from atomistic information, preserves the effects of defects, interfaces, and disorder, and transfers that information into engineering-scale heat-flow simulations. A machine-learning model is used as a computational tool to extend these predictions to much larger systems than would otherwise be practical. The result is a new route for carrying atomic-scale thermal physics into device-scale models, with potential value for designing semiconductors, energy materials, and other technologies where heat management is critical.

[Phys. Rev. Materials 10, 053804] Published Thu May 21, 2026

Ce-based intermetallic compounds provide a rich platform for exploring the interplay between geometric frustration, magnetic anisotropy, and Kondo-lattice behavior. Here, the authors report the synthesis and physical characterization of single-crystalline Ce${}_3$MgBi${}_5$. Combining magnetization, transport, and thermodynamic measurements, the study reveals Kondo-lattice behavior coexisting with frustrated magnetism associated with the distorted kagome-like arrangement of Ce moments. The resulting dome-shaped H–T phase diagram and correlated magnetotransport response establish Ce${}_3$MgBi${}_5$ as a promising system for studying the interplay between geometric frustration, anisotropic exchange interactions, and Kondo hybridization in Ce-based correlated electron materials.

[Phys. Rev. Materials 10, 054413] Published Mon May 18, 2026

Chromium-based spinels with a breathing pyrochlore lattice provide a model platform for studying competing magnetic interactions arising from their lattice geometry. The authors report the growth of single crystals of AgInCr₄S₈ and note that the observed properties are sensitive to growth conditions, particularly sulfur overpressure. Single-crystal neutron diffraction confirms A-site ordering and reveals an incommensurate magnetic ground state that can be described by a simple helical structure. As single crystals of breathing pyrochlores are rare, this work establishes AgInCr₄S₈ as a model system for future experimental studies. Consideration of cation size trends in related compounds suggests this system lies near the upper limit of A-site ordering stability.

[Phys. Rev. Materials 10, 054410] Published Thu May 14, 2026

While ferroelectrics have long dominated device applications, their antiferroelectric counterparts remain largely unexplored. However, now, antiferroelectrics are stepping into the spotlight, promising breakthroughs in energy storage, solid-state cooling, and even new computing paradigms. Here, we capture the elusive transition between antipolar and polar states in epitaxial PbZrO3, using operando second-harmonic generation imaging to reveal its spatial complexity. By directly visualizing symmetry breaking and phase coexistence under electric fields, this work opens a new window onto the microscopic dynamics governing antiferroelectric-ferroelectric switching.

[Phys. Rev. Materials 10, L051401] Published Thu May 14, 2026

The candidacy of Ta2Ni(Se,S)5 as an naturally exciton-condensed system has been intensely debated. Using high-resolution inelastic x-ray scattering to obtain the momentum-resolved phonon spectral function, this study tackles the controversy by revealing the absence of the phase twisting mode expected in a condensed phase. Crucially, the authors extract an exceptionally large dimensionless electron-phonon coupling constant of g/${\omega }_{ph}$ ~ 10 in the metallic normal state, placing the system in a rare ultra-strong coupling regime. By establishing Ta2Ni(Se,S)5 as a solid-state testbed for ultra-strong coupling, this work opens exciting new avenues for engineering ultrafast, lattice-driven quantum control.

[Phys. Rev. Materials 10, L053201] Published Mon May 04, 2026

The layered antiferromagnet CrPS${}_4$ offers a compelling platform for exploring strong coupling between optical and magnetic properties in van der Waals magnets. This study provides a new description of excitons and excitonic transitions in CrPS${}_4$. The rich fine structure observed at the optical gap by photoluminescence and photoluminescence excitation spectroscopies is shown to be dominated by on-site Cr${}^{3+}$ spin-flip transitions coupled to spin transitions in the surrounding CrPS${}_4$ lattice. This coupling generates resolved magnon sidebands reflecting dispersion along the lattice’s linear Cr${}^{3+}$ chains. Rapid exciton diffusion indicates weakly dispersive excitons that are highly susceptible to traps and luminescence activators.

[Phys. Rev. Materials 10, 054001] Published Fri May 01, 2026

Understanding how atoms arrange on semiconductor surfaces is critical for growing high-quality thin films for electronic devices. Using quantum-mechanical simulations combined with high-resolution electron microscopy, we discover a previously unknown 1 x 2 surface reconstruction of $\beta {\text{-Ga}}_2{\text{O}}_3(001)$, a leading candidate for next-generation power electronics. In this structure, gallium and oxygen atoms form edge-sharing tetrahedral units on the surface, exhibiting remarkable stability across a wide range of experimental growth conditions. We also find that indium atoms, used as catalysts during growth, preferentially substitute into the surface in cooperative groupings, offering new guidance for optimizing film deposition.

[Phys. Rev. Materials 10, 043603] Published Thu Apr 30, 2026

The emergence of metastable lonsdaleite germanium (2H-Ge) heralds a novel group-IV semiconductor, with the potential to address the longstanding challenge of realizing a direct-gap optical emitter for monolithic integration on Si. In this work, the nature of optical emission from direct-gap 2H-Ge is addressed theoretically. The authors’ first-principles calculations accurately account for measured photoluminescence spectra, and demonstrate that radiative recombination in 2H-Ge is significantly weaker than in a conventional direct-gap semiconductor. Strain-dependent analysis confirms the predicted emergence of an optically bright band gap under uniaxial tension, highlighting that strain engineering presents a promising route to realize 2H-Ge-based emitters for photonics.

[Phys. Rev. Materials 10, 044603] Published Tue Apr 21, 2026

The electric current flowing through antiferromagnets can be spin-polarized when their magnetic structures break the macroscopic time-reversal symmetry, which leads to the emergence of the tunnel magnetoresistance (TMR) effect in the antiferromagnetic tunnel junction. In this study, the authors calculation the TMR effect from first-principles with the noncollinear antiferromagnet Mn${}_3$Sn as the electrode, and MgO, a typical barrier material, as the insulating spacer. They show that Mn${}_3$Sn/MgO/Mn${}_3$Sn junctions exhibit a sizable TMR effect owing to the spin splitting of Mn${}_3$Sn and the screening effect of MgO. This work will serve as a reasonable benchmark for further development of the antiferromagnetic TMR effect.

[Phys. Rev. Materials 10, 044405] Published Thu Apr 16, 2026

Ceramic materials containing lanthanide (rare-earth) ions are important to many technologies including solid-state refrigeration, lasers, fuel cells, and the growing field of quantum computing. In this work, the authors investigated a series of four isostructural compounds with different lanthanide ions and compared them with the quantum magnet M’-YbTaO4 recently reported by others. While the lanthanide ions are chemically very similar, the materials display a wide range of electronic and magnetic properties as revealed by magnetometry and physical property measurements and detailed crystallographic analysis, including the use of neutron diffraction for magnetic structure determination.

[Phys. Rev. Materials 10, 044404] Published Tue Apr 14, 2026

Identical insulating particles can exchange electric charge upon contact, a process known as triboelectric charging. This phenomenon plays key roles in natural processes such as dust storms, volcanic eruptions, and planet formation, as well as in many industrial settings. Surprisingly, charge transfer also occurs between particles of the same size and material. We measure charge distributions in large ensembles of oxide particles with carefully controlled sizes and compositions. Highly charged particles arise far more often than expected, resulting in strongly non-Gaussian distributions. Their probability increases systematically with particle size, scaling with surface area. These results place new constraints on microscopic mechanisms of triboelectric charging.

[Phys. Rev. Materials 10, 045604] Published Tue Apr 14, 2026

In many practical situations – whether during casting, 3D printing, or more generally processing – colloidal suspensions of attractive particles undergo gelation while being subjected to repeated deformations. Although such flows are ubiquitous in industrial and laboratory settings, their impact on the emergence of the gel network remains poorly understood. Here, the authors show that applying oscillatory deformations on a colloidal suspension as it turns into a soft solid can imprint fracture patterns that lead to weaker gels compared to quiescent gelation, while enhancing their ability to dissipate energy. Remarkably, these cracks leave a simple and robust mechanical signature that can be captured by a minimal model, linking fracture to bulk material response. Their results reveal how mechanical perturbations reshape gelation and provide a practical route to design softer, more ductile materials.

[Phys. Rev. Materials 10, 045602] Published Fri Apr 03, 2026

Superconducting nickelate films are typically fabricated via post-processing of a parent perovskite or Ruddlesden-Popper film, most commonly a high-temperature anneal in the presence of a strong reducing agent such as CaH2, which removes oxygen from the apical sites and facilitates a topotactic transformation to the superconducting phase. Achieving uniform and highly crystalline reduced films has posed a longstanding fabrication challenge. Using neutron reflectometry and SIMS, the authors reveal the interplay between reduction conditions, vertical uniformity, defect distribution, and amorphization of the film. They find evidence for decreased amorphization near the film/substrate interface and competition between crystal quality and vertical uniformity.

[Phys. Rev. Materials 10, 034801] Published Tue Mar 31, 2026

Intercalating magnetic atoms into layered transition metal dichalcogenides provides a powerful route to engineer intertwined electronic and magnetic states. Using angle-resolved photoemission, X-ray scattering, magnetometry, and first-principles calculations, we uncover the origin of charge correlations in Fe- and Co-intercalated TaS₂ and NbS₂. While Ta-based compounds exhibit only short-range charge fluctuations, Fe₀.₃₅NbS₂ develops long-range charge order concomitant with antiferromagnetism and enhanced by magnetic field. By ruling out Fermi-surface nesting and conventional electron–phonon coupling, we show that this charge order is stabilized by strong magnetoelastic coupling, establishing magnetic intercalation as a route to tune spin-lattice-charge entanglement in van der Waals materials.

[Phys. Rev. Materials 10, 034006] Published Mon Mar 23, 2026

The stress response of a previously sheared amorphous material retains a memory of its prior deformation. This Bauschinger effect manifests as a softening upon shear reversal. Understanding such memory effects provides insights into amorphous rheology. This study reveals that amorphous materials display a previously unrecognized crossover from an inverse to the conventional Bauschinger effect, governed by glass stability, strain history, and shear rate. The resulting phase diagram points to a richer, partially reversible memory landscape. Microscopically, this crossover is rooted in the healing of shear-band networks, establishing local plastic healing as a generic mechanism for memory reversal in disordered solids.

[Phys. Rev. Materials 10, 035604] Published Wed Mar 18, 2026

When confined between graphene and the SiC substrate, metals do not always form an ideal epitaxial layer. Cryogenic scanning tunneling microscopy combined with density functional theory reveals how such non-ideal confinement governs the structural and electronic properties of monolayer silver. Instead of forming a uniform layer, competing interactions between silver-SiC bonding and silver-silver interatomic force cause silver to reconstruct, forming a one-dimensional Frenkel-Kontorova domain to partially relieve tensile strain. The reconstruction strongly modulates the electronic density of states and induces a state at ~0.75 eV above the Fermi level, highlighting the key role of substrate-mediated effects at confined interfaces.

[Phys. Rev. Materials 10, 034003] Published Fri Mar 13, 2026

Materials with exceptional hardness are essential for technologies operating under extreme conditions, including cutting tools, protective armors, hypersonics, and nuclear energy systems. The design of such materials remains challenging because hardness is controlled not only by atomic-scale bonding but also by micro- and macroscopic defects within the material. In this work, we investigate high-entropy diborides as a new class of superhard refractory ceramics that incorporate multiple transition metals into a single crystal structure. By integrating computational modeling with synthesis and mechanical properties characterization, we establish clear design principles that connect elemental selection, bonding characteristics, and hardness. These results provide a practical framework for engineering next-generation superhard ceramics for extreme engineering applications.

[Phys. Rev. Materials 10, 033604] Published Tue Mar 10, 2026

In the middle of the last century, Nèel predicted the existence of a special type of ferrimagnet with vanishing magnetization: the $L$-type ferrimagnet. This fully compensated ferrimagnet differs from antiferromagnets in that its magnetic sublattices have different spin densities. $Ab$ $initio$ calculations reveal that certain Heusler alloys exhibit Nèel’s compensated ferrimagnetism in addition to half-metallic behavior. This means they possess a fully spin-polarized electronic structure, favorable for spintronics. Spin dynamics calculations demonstrate how to stabilize the vanishing magnetization at higher temperatures by altering the stoichiometry of the alloys.

[Phys. Rev. Materials 10, 034403] Published Tue Mar 03, 2026

This work introduces a paradigm of magnetic meta-matter in which topological chiral solitons—such as skyrmions and skyrmioniums—serve as distinct “atomic” species. In this framework, matter is defined not by chemical elements but by emergent, topologically protected building blocks. By arranging these solitonic units into ordered compound lattices, the resulting meta-matter can be engineered to exhibit well-defined stoichiometries, symmetry classes, and polymorphs, directly mirroring the principles of conventional materials design. Structural transformations between polymorphs enable reconfigurability at the quasiparticle level, establishing solitonic crystals as a fundamentally new form of designed matter with programmable collective behavior and broad potential for next-generation magnonic and spintronic technologies.

[Phys. Rev. Materials 10, 036001] Published Mon Mar 02, 2026

Magnetic Weyl semimetals such as Co2MnGa (CMG) are promising candidates for next-generation spintronic materials due to their exotic topological properties. Using ferromagnetic resonance spectroscopy, the authors investigate CMG thin films, revealing that the thermal evolution of the exchange stiffness is dominated by electron-magnon interactions. Furthermore, they demonstrate ultralow damping at room temperature in all the films, with the thickest film showing a temperature-independent damping behavior down to 10 K. These results highlight CMG’s potential for efficient room‑temperature and cryogenic magnonic circuits and provide critical parameters for micromagnetic modeling to support device engineering.

[Phys. Rev. Materials 10, 024410] Published Wed Feb 25, 2026

Semiconductor compounds are often alloyed to obtain target physical properties that are absent in the individual components. Conventional tetrahedral semiconductors generally have lower alloy gaps than the composition average gap of the constituents (“downward bowing”). We designed via DFT multi-component halide perovskite alloys that have significant upward bowing. Such alloys have a rather low mixing enthalpy, suggesting stability towards phase separation. The enabling idea is to mix perovskites with B atoms that have low lying s-orbitals in the valence band, with a compound that has IB atoms (e.g., Cd) with s-orbitals in the conduction band. The ensuing s-s repulsion opens the alloy gap with respect to the constituents’ gap.

[Phys. Rev. Materials 10, 025405] Published Wed Feb 25, 2026

The VCoNi alloy is a face-centered cubic medium-entropy alloy with exceptional strength and serves as a model system to study short-range order and phase stability in compositionally complex alloys. Density functional theory, however, underestimates the stability of the random solid solution by several hundred Kelvin. We resolve this discrepancy through accurate Gibbs energy calculations for both the disordered solid solution and a representative L1${}_2$ ordered phase. Vibrational and electronic excitations account for nearly half of the entropy difference between the phases, reduce the ordering energy by about one-third, and significantly enhance the stability of the solid solution, in agreement with experimental thermodynamic data.

[Phys. Rev. Materials 10, 023604] Published Tue Feb 24, 2026

Refractory metal compounds are difficult to synthesize due to the extreme thermodynamic windows required, and therefore deconvoluting intrinsic properties from extrinsic effects can be challenging. This work dives into the synthesis and electronic properties of thin films of the refractory metal oxide NbO utilizing ultrahigh growth temperatures. The highlight is the ability to access a “thermally activated epitaxy” growth regime at very high temperatures (T > 1000 °C), which enables reproducible synthesis across a wide range of oxygen partial pressures. Using samples grown in this regime, the authors propose the prototypical electrical properties of NbO, for which a consensus has not yet been made in the literature.

[Phys. Rev. Materials 10, 023402] Published Thu Feb 19, 2026

Magnetism and magnon excitation in the two-dimensional van der Waals CrI${}_3$ is driven by not only the isotropic spin-exchange interactions, but also the anisotropic spin-exchange interactions, where the nonmagnetic ligand Iodine atoms play important roles. This allows indirect modulation of interactions between Chromium atoms by tuning the electronic states of Iodine atoms via stacking order control. Here, combining first-principles calculation and linear spin-wave theory, the authors theoretically demonstrate that multiple stacking orders between monolayer CrI${}_3$ and Arsenic host different modulation of spin-exchange interactions and topological magnon phases, identified by the existence of chiral edge states. The modulation of spin-exchange interactions is mainly driven by the interfacial charge transfer from the Arsenic atoms to the Iodine atoms, which indirectly changes the electronic states of Chromium 𝑑 orbitals from symmetry point of view.

[Phys. Rev. Materials 10, 024407] Published Tue Feb 17, 2026

Predicting yielding in metallic glasses remains challenging because plasticity emerges without clear structural precursors. Here, a physically grounded Bayesian framework is introduced to predict the stress-strain response up to the yield point using plastic strain accumulation already in the nominally elastic regime. Across Cu-Zr(-Al) metallic glasses with varying annealing, two limiting growth laws for plastic strain, power-law and exponential, are identified and linked to distinct microscopic plastic activity patterns. By inferring these growth parameters from stress-strain data below 5% strain, the approach enables early, interpretable predictions of macroscopic deformation and failure.

[Phys. Rev. Materials 10, 025601] Published Tue Feb 17, 2026

NV centers in diamond are promising quantum sensors, but when placed only nanometers below the host surface they are disturbed by every microscopic detail of the surface and they quickly lose their coherence properties. First principles atomistic modeling combined with spin dynamics simulations show that the culprit is not just the type of spins living at the surface, but how they move: surface noise is dynamical. Termination chemistry and facet orientation do matter, but surface-electron relaxation and hopping dominate the coherence of shallow NVs.

[Phys. Rev. Materials 10, 024603] Published Thu Feb 05, 2026

Spontaneous topological magnetic texture formation at room temperature under zero magnetic field is vital for advanced spintronics applications. One of the commonly-used techniques for probing such a topological spin texture is the topological Hall effect (THE), which is induced by the fictitious field generated. Here the authors report observation of THE under zero magnetic field in a van der Waals magnetic semimetal, Cr${}_3$Te${}_4$. Owing to its high Curie temperature, spontaneous THE survives up to room temperature. Their findings provide profound insights into the emergence of a topological spin texture in a van der Waals magnet, taking a step toward future spintronics applications.

[Phys. Rev. Materials 10, 014003] Published Wed Jan 28, 2026

Photomagnetic control of spin relaxation, transport, and evidence of anisotropic magnetic polarons in EuZn2P2 single crystals are observed from light dependent transport and spin resonance measurements.

[Phys. Rev. Materials 10, 016204] Published Wed Jan 14, 2026

Understanding the fundamental principles of dynamic many-body systems from their temporally and spatially varying pattern images provides valuable insights into living and abiotic matter. Using liquid-crystalline skyrmion arrays as a model system, the authors apply geometric and topological data analysis to uncover their multiscale structure, motion, and shape changes of individual structures. Their approach relies on the Ψ function, a new topological descriptor that distinguishes pure translational dynamics from transformations in soliton geometry or spatial reorganization. This general framework connects image-based analysis with the underlying physical or biological processes. It can be applied to cellular organization, active matter, nanomaterials, and complex self-assembled systems.

[Phys. Rev. Materials 10, 015602] Published Fri Jan 09, 2026

Anisotropic orbital Hall behavior in epitaxial Ti thin films emerges as a natural consequence of direction-dependent orbital transport. First-principles calculations reveal that the orbital Hall conductivity in Ti(1$\overline{1}$00) differs when electric fields are applied along [0001] versus [11$\overline{2}$0]. Experiments using Ni to probe orbital torque confirm this intrinsic anisotropy, showing corresponding changes in torque generation, and in the critical current required for magnetization switching. These findings uncover orbital-transport anisotropy absent in polycrystalline systems and highlight a fundamental pathway for orbital-driven spintronic phenomena.

[Phys. Rev. Materials 10, 014401] Published Wed Jan 07, 2026

Grain boundaries strongly influence superconductors by acting as vortex pinning centers and weak links that enable the Josephson effect – a phenomenon central to Josephson junctions, SQUIDs, and phase-sensitive experiments for establishing superconducting order-parameter symmetry. Here, the authors present a practical recipe for isolating and fabricating devices containing single grain boundaries from bulk polycrystalline samples of unconventional superconductor CeCoIn${}_5$ using a combination of grain orientation imaging and micromachining. Electrical transport measurements reveal coherence of superconductivity across a grain boundary. This work is an important demonstration that paves the way for the development of phase-sensitive experiments and Josephson-junction based devices for emerging quantum technologies.

[Phys. Rev. Materials 10, 016202] Published Wed Jan 07, 2026

Magnetic pyrochlore systems are a fertile ground for discovering unconventional electronic and magnetic states. In this study, the authors describe the first successful growth of single crystals of the site-ordered cubic Laves phase $R$InCo${}_4$ ($R$ = Dy-Tm) containing Co pyrochlore and rare-earth face-centered cubic sublattices. They discovered that these materials are compensated ferrimagnets with Curie temperatures exceeding room temperature. Due to the interplay between Co-3$d$ and $R$-4$f$ electrons, these materials exhibit a variety of low-temperature magnetization anomalies, magnetic anisotropy, and compensation. Notably, DyInCo${}_4$ exhibits the magnetization compensation near room temperature. These findings highlight the $R$InCo${}_4$ family of magnetic pyrochlores as promising candidates for spintronics applications based on magnetization compensation.

[Phys. Rev. Materials 9, 124411] Published Wed Dec 17, 2025

This work offers a new perspective on the kinetic properties of interfaces in crystalline materials, showing that linear-response theory fails at low temperatures and low driving forces in the presence of solute atoms where memory effects cannot be ignored. A time-local (TCL) propagator approach is developed to extrapolate from short, memory-containing trajectories to the long-time diffusive behavior of the interface. This provides a method to overcome time-scale limitations in atomistic simulations and obtain the coarse-grained information needed for continuum models.

[Phys. Rev. Materials 9, 123402] Published Tue Dec 16, 2025

Square-net Dirac semimetals like ZrSiS and SrMnBi₂ have attracted intense interest for their topologically protected electronic states and exceptional transport properties. The authors introduce rare-earth diantimonides (RSb₂) as a distinct new family that breaks new ground in this evolving field. Unlike the well studied tetragonal P4/nmm and I4/mmm families, RSb₂ compounds crystallize in an orthorhombic Cmca structure featuring staggered antimony square nets. Through comprehensive spectroscopic studies of LaSb₂, they reveal how this unique structure generates a double nodal-line topology with graphene-comparable Fermi velocities. The broken local symmetry further enables a Rashba-2 effect, providing layer-dependent spin polarization within a centrosymmetric bulk. This discovery significantly expands the square-net materials landscape, establishing RSb₂ as a versatile platform for exploring novel topological phenomena and potential spintronic applications.

[Phys. Rev. Materials 9, 124201] Published Tue Dec 09, 2025

Novel Hall phenomena are observed in centrosymmetric Mn5Ge3 ferromagnet. Contrary to the typical behavior observed in most ferromagnets, the large anomalous Hall effect is strongly suppressed at low temperatures, giving way to a dominant ordinary Hall effect that is well described by a two-band model. This unique temperature dependence suggests a competition between intrinsic and skew-scattering mechanisms. Furthermore, this work identifies two distinct origins of the topological Hall effect: one arising from non-collinear spin textures and the other from skyrmion bubbles. These findings offer new insights into both the anomalous and topological Hall effects.

[Phys. Rev. Materials 9, 124403] Published Fri Dec 05, 2025

A method for measuring the depletion region width at oxide heterostructure interfaces is developed. It is demonstrated on bismuth ferrite–chromite thin films that exhibit p-type behavior and form a p–n-like junction when grown on a Nb-doped strontium titanate substrate. Using surface photovoltage measurements with Kelvin probe force microscopy under illumination on films of different thicknesses, a maximum SPV response is identified, revealing the depletion region width. This width also enables estimation of the acceptor concentration in the film, providing a non-destructive approach to probing ferroelectric heterostructures.

[Phys. Rev. Materials 9, 123801] Published Mon Dec 01, 2025

Confinement is an efficient approach to manipulate magnetic materials in order to stabilize complex states. In this work, the authors demonstrate its effect on a room-temperature van der Waals ferromagnet, Fe${}_5$GeTe${}_2$ using scanning NV center microscopy. They locally measure the magnetization in microstructures and reveal the presence of vortices as their ground state. The stray field images also highlight the effect of the size of the patterned structures on the stabilization of the vortices, in agreement with micromagnetic simulations, thus proposing a way to control noncollinear textures in van der Waals magnets.

[Phys. Rev. Materials 9, 114003] Published Fri Nov 21, 2025

This work reveals a giant, current-direction-dependent anisotropic magnetoresistance (AMR) in single-crystal bcc FeNi alloys. The authors demonstrate that the AMR ratio for current along the [100] versus [110] crystal directions reaches a record 87 at 5 K. This effect exhibits a dramatic, nearly tenfold enhancement upon cooling—unlike the temperature-stable AMR observed in CoFe alloys. They further show that this material concurrently exhibits ultralow Gilbert damping (~2.3×10${}^{-3}$) with negligible dependence on magnetization orientation. The unique combination of a giant, tunable magnetoresistance and low damping establishes bcc FeNi as a promising candidate for advanced magnetic memory and sensing technologies.

[Phys. Rev. Materials 9, 114411] Published Fri Nov 14, 2025

Cluster magnetism has emerged as a fertile platform for exploring unconventional magnetic and dielectric phenomena in complex oxides. In the polar compound Ba${}_6$Nd${}_2$Fe${}_4$O${}_{15}$, a detailed examination of temperature- and field-dependent magnetic, thermal, and dielectric properties reveals a distinct field-induced transition from an antiferromagnetic to a ferrimagnetic phase, accompanied by pronounced magnetodielectric coupling. The study establishes a direct connection between spin tetramer interactions and lattice polarization, demonstrating how localized spin clusters mediate strong cross-correlations between electric and magnetic orders. These results deepen the understanding of cluster-based magnetodielectric phenomena and their microscopic origins in polar magnetic oxides.

[Phys. Rev. Materials 9, 114407] Published Wed Nov 12, 2025

Oxides in the pyrochlore and spinel crystal structures have the potential to host topological flat bands and exhibit the anomalous Hall effect. This work uses high-throughput density functional theory calculations to search for new magnetic oxides in these structures. The results indicate several new candidates for synthesis and reveal new understanding about the crystal chemistry of this class of materials.

[Phys. Rev. Materials 9, 114409] Published Wed Nov 12, 2025

Understanding a material’s behavior requires insight into how microscopic deformation mechanisms evolve, but identifying these processes at the level of individual microscopic events is a major challenge. Here, the authors present a physics-guided, data-driven spectral analysis of acoustic emission (AE) signals to classify individual deformation events in a magnesium single crystal. The analysis links AE frequency signatures to twinning and slip mechanisms and validates them through resonance ultrasound spectroscopy and modal calculations. Thus, the study achieves unsupervised classification of deformation events, uncovering the transition from twinning-dominant to slip-dominant behavior. This approach offers a new pathway for mechanism-specific monitoring of damage evolution.

[Phys. Rev. Materials 9, 103805] Published Fri Oct 31, 2025

This work presents a new method to accurately determine exciton binding energy and reduced effective mass in bulk halide perovskites by accounting for polarization effects from carrier-phonon interactions. The exciton-polaron binding energy is estimated using optical absorption measurements and the Elliott-based Band Fluctuations (EBF) model. The reduced effective mass is then derived by combining the results from the EBF model with the Pollmann-Buettner exciton-polaron theory, which incorporates electron-phonon coupling by leaving in consideration the ionic and electronic dielectric responses, as well as the LO phonon energy. When applied to $AB{X}_3$ perovskites ($A$ = MA, FA, Cs; $B$ = Pb; $X$ = I, Br, Cl), this approach shows excellent agreement with magnetoabsorption and other optical-resolved methods, confirming its accuracy and broad applicability which could be extended to other polar systems.

[Phys. Rev. Materials 9, 103806] Published Fri Oct 31, 2025

By employing computational methods, the authors have demonstrated that dimensionality reduction provides an effective strategy for engineering electronic and magnetic structures. Specifically, starting from the bulk Kagome parent compound RMn${}_6$Sn${}_6$ (R = Lu, Mg), this approach has led to the design of ferromagnetic thin films RMn${}_6$Sn${}_8$, where the RKKY interaction stabilizes robust ferromagnetism. These films exhibit Weyl states, nontrivial band crossings, large Berry curvature, and a pronounced anomalous Hall effect. As Kagome metallic Weyl ferromagnets, these 2D structures combine strong magnetism with nontrivial topology, offering pathways for spintronics, low-power memory, Hall sensors, and energy-efficient device engineering.

[Phys. Rev. Materials 9, 104205] Published Thu Oct 30, 2025

Understanding atomistic transport mechanisms during pulsed laser deposition (PLD) remains a central challenge for the synthesis of complex oxide thin films. This study combines time-resolved X-ray scattering and kinetic Monte Carlo simulations to reveal the dynamics of a two-stage relaxation process following each laser pulse. Fast nonthermal transport is followed by slower detachment-limited ripening of transient islands, showing how local coordination-dependent energy barriers govern interlayer mass transport. These findings provide new insight into PLD growth dynamics and demonstrate how the specular and diffuse scattering captures both vertical and lateral surface evolution on submonolayer length and time scales.

[Phys. Rev. Materials 9, 103405] Published Wed Oct 29, 2025

The material class of oxynitrides shows remarkable versatility due to the substantial tuneability of their functional properties via the O/N-ratio. To accelerate oxynitride coating development, three different approaches are investigated in this study targeting the fabrication of orthogonal anion and cation gradients on a single substrate using combinatorial magnetron sputtering. To demonstrate the potential of the most effective approach, a proof-of-concept study on the quaternary Al-Si-O-N system was conducted, performing a comprehensive screening of mechanical and optical properties relevant for protective anti-reflection coatings.

[Phys. Rev. Materials 9, 103803] Published Fri Oct 24, 2025

Despite being structurally and chemically similar to the prominent superconductor FeSe, FeTe is antiferromagnetic and non-superconducting in the bulk. While it has often been presumed that the magnetism and lack of superconductivity in this material are linked, findings relating the two yield conflicting results and are complicated by phase separation. Using a range of topologically nontrivial capping layers to stabilize interfacial FeTe superconductivity, the authors show that the suppression of the antiferromagnetic state in FeTe is unlikely to be the primary factor driving superconductivity. Instead, They find evidence that subtle changes in Fe content likely drive the transition.

[Phys. Rev. Materials 9, 104203] Published Tue Oct 14, 2025

Colossal magnetoresistance (CMR) is widely observed in Eu-based semiconductors, despite the absence of the conventional mechanisms that drive CMR in the perovskite manganites. In this work, the authors demonstrate compelling evidence for magnetic polaron formation as the origin of CMR in antiferromagnetic EuZn${}_2$P${}_2$ using comprehensive analysis of electrical transport, magnetization, dilatometry, and electron spin resonance (ESR) measurements. A peak in the CMR response near the antiferromagnetic ordering temperature is accompanied by a field-induced lattice strain, while ESR analysis suggests strong ferromagnetic exchange interactions between Eu${}^{2+}$ moments and conduction electrons. The authors’ collective observations in EuZn${}_2$P${}_2$ support the view that magnetic polaron formation is central to the emergence of CMR in Eu${}^{2+}$-based compounds.

[Phys. Rev. Materials 9, 104403] Published Thu Oct 02, 2025

Alumina (Al${}_2$O${}_3$) is widely used as a dielectric, in applications ranging from transistors to qubits. Defects can affect the functionality of such devices. In this work, the authors characterize optical transitions at vacancies in alumina from first principles. The results allow the attribution of experimental absorption and luminescence spectra to specific electronic transitions at the oxygen vacancy. The authors identify the origin of spectra related to the $F$ and $F^{+}$ centers, which have been debated for decades. They also analyze the stability of the aluminum vacancy in different configurations.

[Phys. Rev. Materials 9, 096202] Published Tue Sep 30, 2025

Modern machine learning (ML) potentials provide quantum accurate models of atomic interactions. They are, however, significantly more computationally expensive than much simpler empirical potentials, which limits applicability for large simulations. The authors show that adaptive-precision interatomic potentials (APIP) overcome the performance gap between accurate ML and fast empirical potentials by using the computationally less efficient ML potential only for specific, automatically detected atoms of interest. In nanoindentation simulations all observations obtained with an all ML-potential are reproduced by APIP, but with a 20-30 times speedup, while simulations with empirical potentials show qualitatively different results. Therefore, APIPs are beneficial for materials where simple empirical potentials are not appropriate.

[Phys. Rev. Materials 9, 093805] Published Fri Sep 26, 2025

The authors investigate the role of compositional and structural disorder on the transport, electronic and superconducting properties of osmium-based high entropy alloys. High resolution photoemission spectroscopic results reveal a suppression of electronic states at the Fermi energy, indicating localization of charge carriers in the presence of strong intrinsic disorder. Experimental results combined with theoretically computed electron-phonon coupling strength and superconducting transition temperatures suggest that disorder, crystal structure, and valence electron count collectively influence superconducting properties. This study provides a foundation for understanding disordered superconductors through strategic control of disorder and crystal structure.

[Phys. Rev. Materials 9, L092001] Published Fri Sep 26, 2025

Magneto-optical materials with low absorption enable nonreciprocal light propagation in photonic circuits. Cerium-substituted yttrium iron garnet (Ce:YIG) is particularly attractive due to its high Faraday rotation. In this paper, the effect of thickness and deposition atmosphere on the properties of Ce:YIG films is investigated. Pulsed laser deposition on (111) gadolinium gallium garnet substrates yields smooth, coherently strained films up to 220 nm thick. Growth in argon expands the out-of-plane lattice parameter, inducing perpendicular magnetic anisotropy, while oxygen-grown films exhibit in-plane magnetization. Argon-grown films show a twofold enhancement of Faraday rotation, reaching 5.0°/μm at 780 nm, linked to longer electronic relaxation times in the strained lattice.

[Phys. Rev. Materials 9, 094405] Published Mon Sep 08, 2025

Carrier transport in halide perovskite semiconductors is difficult to predict computationally because these systems show unusual vibrational and electron-phonon coupling mechanism. The authors used a dynamic disorder model that was parameterized from first-principles to analyze temporal orbital occupations and investigate how material-specific on-site energy levels and spin-orbit coupling strengths influence carrier mobilities. They find that both on-site energy gaps and halide spin-orbit coupling significantly affect carrier dynamics driven by three transport channels, which helps explain the differing behaviors of electron and hole mobility across different halide perovskites.

[Phys. Rev. Materials 9, 094601] Published Tue Sep 02, 2025

Certain faceted grain boundaries have been observed to become flat above a critical temperature. In this work, the authors use atomistic computer simulations to show that the flat and faceted boundaries have different atomic structures. This means that the two states are in fact two distinct defect phases with different thermodynamic stability ranges and there is a first order transition between them. The change of the mesoscopic topography of the grain boundary with temperature is thus a result of the microscopic structural transition.

[Phys. Rev. Materials 9, 083607] Published Mon Aug 25, 2025

The authors have synthesized a family of rare-earth intermetallics, Ln${}_2$Ti${}_9$Sb${}_{11}$ (Ln=La-Nd), featuring isolated square ladders decorated with rare-earth ions. These materials offer a unique platform to explore spin-ladder physics, with tunable spin anisotropy and magnetic interactions. The ladders are well-separated, with interactions mediated by the metallic nature of this family. Notably, the lower energy scale of the rare-earth elements makes these systems highly responsive to perturbations like external magnetic fields. This tunability, combined with the diverse magnetic behaviors of the rare-earth ions, positions these materials as promising candidates for future studies in quantum magnetism.

[Phys. Rev. Materials 9, 086203] Published Mon Aug 18, 2025

Kagome lattices provide a unique platform for probing geometrical effects, such as flatband enhancement of the density of states, frustrated magnetism, and reduced dimensionality. The chemically tunable “166” materials typically contain Kagome lattices of transition metal atoms intercalated with $f$-electron elements, which may lead to a strong interplay between the two sublattices. Yet, uranium 5$f$-based 166 compounds are rare compared to 4$f$ systems. Here the authors report the newly synthesized compound UNb${}_6$Sn${}_6$, which exhibits a remarkably complex field-temperature phase diagram with six distinct uranium-driven magnetic phases. Though zero-field neutron diffraction shows a simple A-type antiferromagnetic ground state, five additional magnetic phases are observed through electrical transport and magnetic property measurements.

[Phys. Rev. Materials 9, 084401] Published Tue Aug 05, 2025

By introducing a novel method of tracking the history of atomic-scale metric tensors in molecular dynamics, the authors uncover hidden micro-slips during pressure-induced square to hexagonal transition. The purely geometrical tessellation of the configurational space of metric tensors creates a possibility to distinguish between elastic and plastic deformations and reveals previously hidden “micro-slips” under “shuffle”, portraying a central role of lattice invariant shears in this class of phase transformation. The discovered slip-dominated mechanism during the square to hexagonal transition contains some generic elements and is expected to be common for most reconstructive transitions including the iconic BCC-HCP and FCC-HCP transitions.

[Phys. Rev. Materials 9, 073604] Published Mon Jul 07, 2025

Liquid immiscible systems, like Fe-Cu, offer exciting possibilities for additive manufacturing, but determining the phase diagram is difficult. Here, the phase diagram for the ternary liquid alloy Fe-Cu-Ni is mapped out by calculating the Gibbs free energy across composition and temperature. A virtual semigrand canonical Widom approach allows for efficient computation of free energy differences. The approach can be used as a post-processing step with regular molecular dynamics or Monte Carlo simulations and can be applied to solids or liquids. The phase diagram, miscibility gap, and spinodal decompositions are accurately determined, with a computational cost similar to the trajectory calculation itself.

[Phys. Rev. Materials 9, 073801] Published Mon Jul 07, 2025

The authors investigated the magnetization of single-crystalline Dy₂Fe₁₇ in pulsed magnetic fields up to about 130 T. They observed step-like transitions and identified the orthogonality point of the rare-earth and iron sublattices. Ultrasound-velocity measurements, performed up to 85 T, confirmed one of the transitions. Based on these results, the authors determined the intersublattice exchange field, establishing Dy₂Fe₁₇ as a model system for extreme-field magnetism.

[Phys. Rev. Materials 9, 064404] Published Tue Jun 10, 2025

In this Letter, the authors have completed a detailed investigation of the thermal conductivity of the magnetic insulator BaCo${}_2$(AsO${}_4$)${}_2$ (BCAO) and uncovered two striking features. First, below 10 K, the thermal conductivity exhibits an unusual one-parameter scaling behavior throughout the magnetically disordered regime, corresponding to the range where the zigzag state is suppressed. The authors demonstrate that the intricate behavior of the thermal conductivity in the field-temperature (H-T) plane collapses to a simple scaling function. Secondly, just above the Neel temperature, they observe a giant magnetic-field enhancement of the thermal conductivity, which is closely related to the scaling behavior. From the data, the authors infer that phonons and spins constitute a strongly coupled system in zero field. An in-plane magnetic field steadily weakens this coupling to yield the one-parameter scaling.

[Phys. Rev. Materials 9, L061401] Published Tue Jun 10, 2025

Gold films deposited on superconducting materials such as vanadium and niobium can acquire superconducting properties through the proximity effect. Upon annealing, these films grow flat and free of oxygen contamination. Moreover, they can host molecules without suppressing their magnetic states, allowing for a novel approach to explore the interplay between molecular magnetism and superconductivity. This makes them a highly promising and versatile platform for integrating superconductivity and magnetism in future quantum devices, particularly in systems that benefit from strong spin-orbit coupling and molecular-level control.

[Phys. Rev. Materials 9, 066201] Published Fri Jun 06, 2025

The study of altermagnets has spurred interest in synthesizing epitaxial films of hexagonal CrSb, a prominent example of this class. However, growing this compound along its high-symmetry $c$-axis is particularly challenging. Here, the authors report the magnetron co-sputtering-based fabrication and characterization of high-quality single crystalline CrSb(0001) thin film seeded by an isostructural, nonmagnetic PtSb underlayer. PtSb promotes the desired orientation and preserves the intrinsic properties of CrSb, providing a clean platform for studying its magnetic structure, transport properties, and band topology. These results mark a significant step toward unlocking the potential of CrSb in spintronic applications.

[Phys. Rev. Materials 9, 064402] Published Tue Jun 03, 2025

This work reports a systematic comparative study of structural fluctuations and atomic dynamics in CsSnBr${}_3$ and CsPbBr${}_3$. The study combines inelastic neutron scattering on single crystals as a function of temperature with extensive atomistic simulations based on first-principles methods and machine-learned interatomic potentials. The results reveal the existence of two-dimensional nanodomains of correlated tilts of Br octahedra in CsSnBr${}_3$, akin to monolayers of the tetragonal phase, similar to those previously reported in CsPbBr${}_3$. The correlated disorder results in diffuse rods in reciprocal space, particularly prominent in the cubic phase. The correlations are dynamic with a characteristic lifetime of a few picoseconds, and result from an overdamped phonon branch along the edge of the Brillouin zone. The Sn${}^{2+}$ or Pb${}^{2+}$ ions do not exhibit displacements from the center of the Br octahedron beyond those expected from phonon oscillations.

[Phys. Rev. Materials 9, 065401] Published Tue Jun 03, 2025

Hexagonal boron nitride (hBN) can host a plethora of luminescent defects with various quantum properties, also at room temperature. Charged boron vacancies (VB-), in particular, possess spin qualities compatible with quantum sensing protocols. In this work, the authors exploit a focused beam of helium ions to systematically generate optically active vacancy defects in hBN flakes at varying density. By comparing optical magnetic resonance measurements with calculations based on a microscopic charge model, in which a correction term due to a constant background charge was introduced, they are able to quantify the number of defects generated by the ion irradiation. With the help of molecular dynamics simulations, a lower bound for the fraction (0.2%) of all vacancies in the optically active, negatively charged state is reported.

[Phys. Rev. Materials 9, 056203] Published Tue May 27, 2025

Warm dense matter (WDM) is the materials regime that bridges condensed matter and plasmas that occurs in giant-planet centers and the state trajectory of inertial confinement fusion experiments. Predictive density functional theory simulations of WDM must use an explicitly temperature-dependent free-energy exchange-correlation functional. Incorporating thermal effects at the meta-GGA level of refinement, the newly developed fully thermal fTSCAN functional provides high accuracy across the entire temperature and pressure range from ambient to extreme conditions. Tests on model systems highlight the contributions of thermal and density inhomogeneity effects, while molecular dynamics simulations demonstrate accuracy for materials ranging from water under ambient conditions to dense hydrogen at a wide range of temperatures.

[Phys. Rev. Materials 9, L050801] Published Tue May 27, 2025

In conventional materials design problems, the possibility of assembling alternative crystal structures from a single set of subunits is disadvantageous. By contrast, multicomponent systems with programmable interactions can in principle be designed to assemble into multiple distinct crystal structures on purpose, opening up the possibility of selecting a specific encoded polymorph on demand by growing the crystal from an initial seed. Here the authors describe the conditions under which seeded polymorphic self-assembly is dynamically stable, and they identify a nonequilibrium phase transition that fundamentally limits the number of unique polymorphs that can be encoded in this way.

[Phys. Rev. Materials 9, 053403] Published Thu May 22, 2025

Intrinsic anharmonicity refers to changes in phonon frequencies with temperature at constant volume. This phenomenon can be significant, but is often not captured in traditional thermodynamic models. The authors introduce the “elastic softening approximation” to model intrinsic anharmonic effects by tracking entropy changes resulting from the continuous change of phonons as a function of temperature deduced from elastic moduli measurements. The new framework is successfully applied to elemental solids with different crystal and electronic structures, including the light actinide metals. This approach reveals large anharmonicity at elevated temperatures across the actinides and a connection between phonon softening and Poisson’s ratio.

[Phys. Rev. Materials 9, 053801] Published Fri May 09, 2025

Molecular simulation and statistical mechanics are used to unravel the microscopic mechanisms through which fluid adsorption impacts sound propagation and attenuation in nanoporous materials. By considering different fluids, temperatures, and fluid-solid interaction strengths, the authors first derive a simple model that predicts the decay in the sound velocity upon increasing the fluid mass density. They also show that sound attenuation increases with the amount of fluid adsorbed and with the solid-fluid interaction strength due to phonon scattering at the fluid-solid interface. The authors establish that all data can be quantitatively rationalized by considering the change in the phonon lifetime through an additional relaxation time arising from the interaction between fluid molecules and the atoms of the nanoporous solid.

[Phys. Rev. Materials 9, 056001] Published Wed May 07, 2025

The Ruderman–Kittel–Kasuya–Yosida (RKKY) interaction, a cornerstone of magnetism for over half a century, is now linked to a new frontier: interlayer Dzyaloshinskii–Moriya interaction (IL-DMI). In this study, the authors experimentally demonstrate that IL-DMI mediated by a Ru spacer exhibits a damped oscillatory behavior mirroring the classic RKKY signature. This discovery not only confirms the link between RKKY and IL-DMI but also unveils a new pathway for engineering chiral spin textures through spacer thickness control.

[Phys. Rev. Materials 9, L051401] Published Mon May 05, 2025

Electrical resistance from grain boundary phases (complexions) is detrimental to thermoelectric performance. A promising strategy for mitigating this resistance is altering the composition at a grain boundary through complexion transitions. In NbFeSb, increasing the Ti content has been shown to result in Ti-rich boundaries that effectively eliminate boundary resistance and make Ti-doped NbFeSb a high performing thermoelectric. In this study, a model based on the average band offset between the grain boundaries and grain is used to identify a resistive to nonresistive complexion transition in NbFeSb. This method can be applied to any material with thermoelectric transport data and grain size measurements.

[Phys. Rev. Materials 9, 045402] Published Fri Apr 25, 2025

Nuclear spins in crystals are strong candidates for the storage of quantum information in quantum communication and computing. Addressing their energy states is, however, challenging due to their small gyromagnetic moment. The authors show that the presence of strain enables fast state control in the hyperfine manifold of the spin 7/2 nuclear qudit of vanadium in silicon carbide. This high-dimensional system offers a hardware-efficient route to fault-tolerant quantum operations. The qudit also features a telecom-band optical transition, paving the way for scalable light-matter interfaces. These results mark a significant step toward integrating high-dimensional quantum memories with optical quantum networks.

[Phys. Rev. Materials 9, L043201] Published Thu Apr 24, 2025

Chiral multifold fermions in topological semimetals host exotic quantum states, but their intuitive spectroscopic studies are often constrained by challenges in achieving high-quality surfaces. In this study, the authors employ high-resolution angle-resolved photoemission spectroscopy (ARPES) in combination with first-principles calculations to uncover multiple chiral Fermi arc surface states in the naturally cleavable topological semimetal PdSbSe. They provide direct spectroscopic evidence of multifold fermions and spin-split bulk bands, firmly establishing PdSbSe as a promising material platform for exploring topological chirality. Furthermore, the identification of high-order Chern numbers and robust surface states provides new insights into chiral electronic structures and paves the way for potential applications in topological quantum devices.

[Phys. Rev. Materials 9, L031201] Published Tue Mar 25, 2025

Efficient thermoelectric materials convert heat into electricity, enabling solid-state cooling and waste-heat conversion to usable energy. Among such materials, oxides stand out for high-temperature stability, nontoxicity, and oxidation resistance. However, good thermoelectricity requires good electrical but low thermal conductivity— often conflicting properties. This study experimentally demonstrates that in the conducting oxide Cu(Rh, Mg)O${}_2$, flat electronic bands near the Fermi level $E_F$, which become highly dispersive below $E_F$, are key to its good thermoelectric figure of merit. Such a pudding-mold band-structural effect offers an alternative promising approach to enhancing thermoelectric efficiency in oxides.

[Phys. Rev. Materials 9, L032401] Published Mon Mar 24, 2025

Designing emergent phenomena at heterointerfaces is highly appealing, yet understanding and controlling the length scales of underlying interactions and broken symmetries across the interface remains a ubiquitous challenge. This study reveals a realization of unexpectedly long-range magnetic perturbation extending up to the 5th quintuple layer in the Z${}_2$ topological insulator Bi${}_2$Te${}_3$ grown on a ferromagnetic Cr${}_2$Te${}_3$. This extended perturbation arises from the cooperative effects of Cr diffusion and the magnetic proximity effect. The findings offer a promising pathway for engineering topologically nontrivial electronic and magnetic states, broadly applicable to heterostructures integrating magnetic materials with distinct materials possessing strong spin-orbit coupling.

[Phys. Rev. Materials 9, 034203] Published Fri Mar 21, 2025

This work explores the atomic dynamics in layered chalcogenides (Ag,Cu)Cr(S,Se)${}_2$ across magnetic and superionic transitions. Combining neutron and x-ray scattering with first-principles simulations, the authors find low-energy vibration modes (phonons) with very strong anharmonicity, reflecting the weak bonding of the intercalated Cu or Ag ions vibrating in shallow potential energy wells. Upon warming, the Cu or Ag ions easily hop between two sublattices and the associated phonon modes break down into a quasielastic response. Because the Cr-Se crystalline framework remains robust, however, the long-wavelength transverse and longitudinal acoustic phonons do persist in the superionic phase. This work also examines the coupling between lattice dynamics and antiferromagnetic ordering in AgCrS${}_2$, and finds that magnetic quasielastic scattering in the paramagnetic phase is well separated from nuclear quasielastic associated with fast ionic diffusion. This work offers insights to guide the design of thermoelectric and electrolyte materials.

[Phys. Rev. Materials 9, 035402] Published Mon Mar 17, 2025

OsO${}_2$ is identified as mirroring RuO${}_2$ in its calculated antiferromagnetic behavior and momentum-dependent spin splitting, making it an altermagnetic material candidate. First-principles calculations reveal a crucial trade-off: OsO${}_2$’s lower Fermi velocities, while potentially limiting charge mobility, suggest enhanced stability for spintronic applications. Combined electronic and vibrational analyses, supported by Raman and neutron scattering data, highlight the intricate interplay of structure, magnetism, and lattice dynamics in both materials. While RuO${}_2$ is a well-established platform, this work positions OsO${}_2$ as a compelling, yet under-explored, candidate for future spintronic technologies, warranting further experimental investigation.

[Phys. Rev. Materials 9, 034407] Published Tue Mar 11, 2025

The ability to alter the properties of amorphous solids through mechanical deformation is an important engineering strategy and provides an insightful perspective into the nature of their out-of-equilibrium states. This study utilizes simultaneous rheology and coherent x-ray scattering to gain understanding of how repeated cyclic shear modifies a thermal, bulk (3D) nanocolloidal glass and further how a memory of this mechanical history becomes encoded such that it can be subsequently probed through mechanical and microstructural characterization. Connections are thereby established between rheological memory of soft glassy materials at microscopic and macroscopic scales.

[Phys. Rev. Materials 9, 025601] Published Fri Feb 28, 2025

Resolving the local structure motifs that characterize phase evolution is a key challenge in structure characterization of complex materials. The authors combined first-principles simulations with x-ray absorption near-edge structure (XANES) analysis to investigate phase evolution across a combinatorial zinc titanate thin film across a broad Ti:Zn composition range. They developed a cluster blind-signal-separation method to construct the XANES spectral basis from representative structural motifs, enabling the interpretation of the non-monotonic trend in optical gap and its underlying local structure changes. The workflow of the multimodal dataset analysis developed in this work can be generalized to construct the structure-property relationship across diverse material systems.

[Phys. Rev. Materials 9, 023802] Published Fri Feb 21, 2025

This study examines the coupling of magnetism and electrical transport in a quaternary material that is a natural heterostructure of ternary Zintl phases EuCuP and EuZn${}_2$P${}_2$. Neutron diffraction reveals a collinear antiferromagnetic structure composed of ferromagnetic EuCuP and antiferromagnetic EuZn${}_2$P${}_2$ motifs. Coupled to the onset of magnetic order is an unconventional Hall effect, which is observed as a broad maximum below the critical field. Theoretical calculations suggest an increase in the density of states upon magnetic polarization, indicating that the magnetic structure may modify the Fermi surface. The extent to which this behavior impacts the Hall effect in this and related Zintl phases needs further exploration.

[Phys. Rev. Materials 9, 024406] Published Fri Feb 14, 2025

Ferroelectric Bi${}_2$FeCrO${}_6$ thin films on Nb-doped SrTiO${}_3$ substrates exhibit a pronounced photovoltaic effect provided by the space charge region of the interface, which can be modulated by the ferroelectric polarization direction. An upward polarization direction lowers the potential barrier of the interface, increasing the photovoltaic current, while a downward polarization increases the potential barrier, declining the photovoltaic current. Furthermore, in the absence of a significant space charge region, as is the case of Bi${}_2$FeCrO${}_6$ thin films on La${}_{2/3}$Sr${}_{1/3}$MnO${}_3$ substrates, the bulk photovoltaic effect, originating from the pristine symmetry breaking, dominates. This shows that the particular interfacial boundary conditions can select the type of the photovoltaic effect.

[Phys. Rev. Materials 9, 024403] Published Tue Feb 11, 2025

Tin (Sn) stands out as a key quantum material due to its dual phases: $\alpha$-Sn, with topological properties, and $\beta$-Sn, a superconductor. By precise tuning of the buffer layer lattice constant from 6.10 Å to 6.48 Å using molecular beam epitaxy, the authors achieve precise controlled growth of phase-pure Sn films. The experimental results, validated by theory, demonstrate unprecedented phase control over $\alpha$-Sn and $\beta$-Sn. This work establishes a versatile platform for exploring topological phenomena and developing next-generation Sn-based quantum devices, unlocking possibilities in quantum materials and semiconductor technologies.

[Phys. Rev. Materials 9, 024202] Published Mon Feb 10, 2025

Despite the widespread applications of alumina due to its rich polymorphism, the structures of many transitional aluminas remain unresolved. This work employs the neuroevolution potential (NEP) approach to accurately describe polymorphic aluminas. Its accuracy and generality are validated through molecular dynamics simulations under diverse thermodynamic and structural conditions. A structural search workflow has also been developed based on NEP, which, in conjunction with spectroscopic data and structural stability considerations, supports the energetic preference of the Smrčok model over the Luo model for $\gamma$-Al${}_2$O${}_3$. This methodological framework provides a systematic approach for exploring polymorphic materials with intrinsic defects, such as Ga${}_2$O${}_3$.

[Phys. Rev. Materials 9, 023801] Published Fri Feb 07, 2025