Magnetic materials that combine strong spin-orbit coupling with ferromagnetism enable interconversion between charge and spin currents as well as stabilization of exotic spin textures, properties that are critical for advancing next-generation spintronic technologies. The metallic delafossite ${\mathrm{PdCoO}}_2$…

[Phys. Rev. Materials 10, 094405] Published Tue Sep 15, 2026

With the rapid development of integrated electro-optic and nonlinear optical devices based on lithium niobate (${\mathrm{LiNbO}}_3$, LN), thermal management is becoming a critical area of focus. However, experimental measurement of thermal transport in stoichiometric ${\mathrm{LiNbO}}_3$ (sLN) remains scarce, and the intrinsic…

[Phys. Rev. Materials 10, 094607] Published Tue Sep 15, 2026

Lithium niobate (${\mathrm{LiNbO}}_3$) is a key anisotropic material for midinfrared photonics, nonlinear optics, and acousto-optic applications, where accurate dielectric function (DF) models are required for optical simulations under arbitrary crystallographic orientations. In this work, an anisotropic DF model…

[Phys. Rev. Materials 10, 095202] Published Tue Sep 15, 2026

Structural design has been increasingly exploited as an effective strategy for broadband microwave absorption, enabling tailored electromagnetic responses without modifying intrinsic material compositions. In this work, a structure-mediated magnetic composite absorber is proposed by introducing a cr…

[Phys. Rev. Materials 10, 095203] Published Tue Sep 15, 2026

Quasi-2D ${\mathrm{Bi}}_2{\mathrm{O}}_2\mathrm{Se}$ is part of an intensive materials research effort aimed at finding new semiconductors that outperform silicon-based electronics in terms of speed and power consumption. This material exhibits exceptionally high carrier mobility at low temperatures but mediocre mobility at 300 K. Its…

[Phys. Rev. Materials 10, 094005] Published Mon Sep 14, 2026

We report a systematic investigation of the structural, magnetic, and magnetoelectric properties of single-crystalline ${\mathrm{MnPS}}_3$, a van der Waals honeycomb antiferromagnetic insulator. While isostructural to ${\mathrm{MnPSe}}_3, {\mathrm{MnPS}}_3$ exhibits distinct magnetic behavior characterized by a Néel temperature of $T_{\mathrm{N}}\sim 78$ K…

[Phys. Rev. Materials 10, 094404] Published Mon Sep 14, 2026

The cubic zincblende polymorph of InGaN is a very promising candidate for optical applications. Its absence of spontaneous polarization fields in the (001) orientation and lower fundamental band gap compared to its wurtzite counterpart makes it especially interesting for efficient light-emitting dio…

[Phys. Rev. Materials 10, 094606] Published Mon Sep 14, 2026

We report the polycrystalline synthesis, crystal structure and superconducting properties of a new noncentrosymmetric compound ${\mathrm{Sc}}_6{\mathrm{RuSb}}_2$, which crystallizes in a hexagonal ${\mathrm{Fe}}_2\mathrm{P}$-type derived structure (space group $P\text{−}62m$, No. 189). Electrical resistivity, magnetic susceptibility, and specific heat meas…

[Phys. Rev. Materials 10, 094802] Published Mon Sep 14, 2026

We report a solid-phase epitaxial approach that overcomes the difficulty of synthesizing ${\mathrm{V}}_2{\mathrm{O}}_3$ films with bulk-like electrical properties. The synthesis method consists of highly reproducible processes in which amorphous precursor $\mathrm{V}{\mathrm{O}}_x$ films are deposited on $\alpha \text{−}{\mathrm{Al}}_2{\mathrm{O}}_3$ substrates at room temperature and …

[Phys. Rev. Materials 10, 095003] Published Mon Sep 14, 2026

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

We present a first-principles investigation of defect energetics and vacancy-mediated diffusion in pristine and Zr-doped CoCrFeNi high-entropy alloys using density functional theory and climbing-image nudged elastic band calculations. The Zr substitution stabilizes the fcc solid solution, introducin…

[Phys. Rev. Materials 10, 093604] Published Fri Sep 11, 2026

$\text{A}{\text{l}}_x\text{G}{\text{a}}_{1-x}\text{N}/\text{GaN}$ superlattices are widely used in GaN-based power electronics and optoelectronics for regulation of electronic and optoelectronic properties. However, thermal transport in these superlattices, which is critical for device performance and reliability, remains poorly understood. In this w…

[Phys. Rev. Materials 10, 094605] Published Fri Sep 11, 2026

Inorganic halide perovskites are important optoelectronic materials known to present anharmonicity and local structural disorder. While the influence of local disorder on bulk properties has received growing attention, its impact on surface properties remains unexplored. In this work, we use density…

[Phys. Rev. Materials 10, 095401] Published Fri Sep 11, 2026

Calvin et al. [Proc. Natl. Acad. Sci. USA 121, e2307633121 (2024)] recently reported a result that sounds thermodynamically forbidden: semiconductor quantum dots with negative surface energy. If creating surface area lowers a system's free energy, why do these materials not spontaneously subdivide i…

[Phys. Rev. Materials 10, 096003] Published Fri Sep 11, 2026

Barium titanate–based perovskites are important candidates for lead-free dielectric and electromechanical technologies. In Zr-substituted ${\mathrm{BaTiO}}_3$, functional behavior is usually discussed in terms of the average Zr concentration, while the influence of dopant spatial distribution beyond average conce…

[Phys. Rev. Materials 10, 093803] Published Thu Sep 10, 2026

Transverse thermoelectric generation based on the anomalous Nernst effect (ANE) in topological magnets attracted attention because of the potential applications in novel thermoelectric devices. However, realizing engineering applications requires elucidating the enhancement mechanism of the ANE and …

[Phys. Rev. Materials 10, 094201] Published Thu Sep 10, 2026

Perpendicularly magnetized multilayers (MLs) with low magnetic damping and highly periodic stripe domains are promising materials for energy-efficient spintronic and magnonic devices. Here, we investigate the structure, together with the static and dynamic magnetic properties of a polycrystalline sp…

[Phys. Rev. Materials 10, 094402] Published Thu Sep 10, 2026

Understanding magnetization dynamics is essential for advancing the applicability of future magnetic devices. Specifically, materials with low magnetization damping are crucial for minimizing energy loss, enhancing sensitivity, and enabling long-distance spin-wave propagation in spintronic and magno…

[Phys. Rev. Materials 10, 094403] Published Thu Sep 10, 2026

Co substitution in the kagome magnet TbFe${}_{6-x}$Co${}_x$Ge${}_6$ drives a remarkable evolution of both crystal structure and magnetic behavior. Through combined diffraction and magnetization studies, the series transitions from an ordered orthorhombic phase to a hexagonal Yb${}_{0.5}$Co${}_3$Ge${}_3$-type structure as Co content increases. The gradual disappearance of superstructure reflections reveals suppression of short-range structural order, while magnetic measurements demonstrate significant modification of transition-metal sublattice magnetism. These results establish chemical substitution as an effective route for tuning the interplay between structural ordering and magnetic interactions in rare-earth kagome materials, providing new insight into composition-driven phase evolution.

[Phys. Rev. Materials 10, 095002] Published Thu Sep 10, 2026

The compound ${\mathrm{SrNi}}_2{\mathrm{P}}_2$ can exhibit multiple crystal structures with no P-P pairs bonded (uncollapsed tetragonal, or ucT, state), with one-third of the P-P pairs bonded (one-third collapsed orthorhombic, or tcO, state), or with all P-P pairs bonded (collapsed tetragonal, or cT, state) across the Sr lay…

[Phys. Rev. Materials 10, 093603] Published Wed Sep 09, 2026

This study introduces a novel two-dimensional inorganic graphenylenelike monolayer, scandium nitride (IGP-ScN), and examines its stability and functional properties using density functional theory (DFT) simulations. Phonon dispersion analysis and ab initio molecular dynamics in the NVT ensemble (300…

[Phys. Rev. Materials 10, 094004] Published Wed Sep 09, 2026

We report the magnetic properties of a ${\mathrm{Yb}}^{3+}$-based hyperkagome compound ${\mathrm{Yb}}_3{\mathrm{Ga}}_2{\mathrm{Al}}_3{\mathrm{O}}_{12}$ characterized via different experimental techniques and complemented by crystal electric field (CEF) calculations. The magnetic measurements suggest the absence of magnetic long-range order down to 0.1 K, and the gro…

[Phys. Rev. Materials 10, 094401] Published Wed Sep 09, 2026

In this study, we present a comprehensive analysis of the Raman-active phonon modes in orthorhombic ${\mathrm{LaInO}}_3$ based on a combination of polarization-angle resolved Raman spectroscopy and density functional theory calculations. By using backscattering from multiple crystallographic surface orientations …

[Phys. Rev. Materials 10, 094604] Published Wed Sep 09, 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

High pressure provides an effective route to activate molecular nitrogen and access nitrogen-rich compounds with unusual bonding motifs. Here we investigate the Eu–N system under pressure by combining attention-coupled neural network (ACNN)-assisted structure searches, first-principles calculations,…

[Phys. Rev. Materials 10, 093602] 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

Control of structural domains in epitaxial thin films of functional materials is a fundamental technique to utilize their intrinsic physical and chemical properties in solid-state devices. In this study, we report on suppression of twisted-domain formation in thin-film growth of polar magnetic semic…

[Phys. Rev. Materials 10, 094003] Published Tue Sep 08, 2026

We present a diffuse neutron and x-ray scattering study of structural as well as spin- and charge-density-wave fluctuations in the electrical insulator $\mathrm{L}{\mathrm{a}}_{2-x}\mathrm{S}{\mathrm{r}}_x\mathrm{Ni}{\mathrm{O}}_4$. This lamellar nickelate is an isostructural analog of the high-temperature cuprate superconductor $\mathrm{L}{\mathrm{a}}_{2-x}\mathrm{S}{\mathrm{r}}_x\mathrm{Cu}{\mathrm{O}}_4$, for which recent exper…

[Phys. Rev. Materials 10, 095001] Published Tue Sep 08, 2026

The development of ZnO nanowires by the low-temperature, surface scalable, and easily implemented chemical bath deposition technique has been boosted for two decades by the great control over their structural morphology and properties with an excellent uniformity. However, the resulting ZnO nanowire…

[Phys. Rev. Materials 10, 096002] 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

Soliton states of magnetostatic surface spin waves (MSSWs) hold great potential for nonlinear magnonics, yet their experimental existence remains elusive due to the difficulty in distinguishing them from other coherent states with phase modulations. Here, using phase- and spatiotemporal-resolved Bri…

[Phys. Rev. Materials 10, L091403] 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

Building on earlier reports of superconductivity in bulk PtSb, we present a systematic study of superconductivity in epitaxial PtSb(0001) thin films grown on ${\text{SrF}}_2\left(111\right)$. Electrical transport measurements reveal a superconducting transition at $T_{\mathrm{c}}=1.72\mathrm{K}$. The field-induced broadening of the transition a…

[Phys. Rev. Materials 10, 094801] Published Fri Sep 04, 2026

Quantum sensing of meV-scale scattering and absorption of impinging particles with electrons in solid state detectors is a challenging technological advancement with the potential to enable breakthroughs in quantum information applications and studies of fundamental physics. However, a key obstacle …

[Phys. Rev. Materials 10, 096201] 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

We have identified the optical signature of a variety of basal plane stacking faults (SFs) in AlN, exhibiting from one to five violations of the wurtzite stacking sequence. The unambiguous assignment of the emission energies to specific SFs was achieved by using a combination of scanning transmissio…

[Phys. Rev. Materials 10, 094602] Published Thu Sep 03, 2026

Understanding the interplay between lattice dynamics and charge transport is essential for designing high-performance thermoelectric materials. In this work, we systematically investigate the thermoelectric transport properties of Zintl phase ${\mathrm{XInTe}}_2$ (X = Na, K, Rb) based on first-principles calculat…

[Phys. Rev. Materials 10, 094603] Published Thu Sep 03, 2026

We study the origin of interfacial shallow hole traps appearing in GaN-based metal oxide-semiconductor field-effect transistors (MOSFETs) using density-functional-theory calculations with realistic interfacial models. It is demonstrated that the ${\mathrm{GaO}}_x$ interfacial layer spontaneously formed at the ${\mathrm{GaN}\dots }_{}$

[Phys. Rev. Materials 10, L091601] Published Thu Sep 03, 2026

Machine learning potentials (MLPs) have significantly advanced global crystal structure prediction by enabling efficient and accurate property evaluations. In this study, global structure searches are performed for 11 bismuth-based binary systems, including Na–Bi, Ca–Bi, and Eu–Bi, under pressures r…

[Phys. Rev. Materials 10, 093801] Published Wed Sep 02, 2026

${\mathrm{LiGa}}_5{\mathrm{O}}_8$ in a spinel-type structure has recently been claimed to be an unintentional $p$-type ultra-wide-band-gap oxide semiconductor. While previous computational work did not yet identify the origin of $p$-type doping and in fact predicted insulating behavior by compensation of deep acceptors by shallo…

[Phys. Rev. Materials 10, 094601] Published Wed Sep 02, 2026

We present a comprehensive study on the sputtering behavior of tungsten fuzz structures under deuterium and argon ion bombardment using three-dimensional simulations. We employed SDTrimSP-3D to investigate porosity as a predictor for the sputtering behavior, complementary to the well-established eff…

[Phys. Rev. Materials 10, 096001] Published Wed Sep 02, 2026

Nonlinear optical phenomena induced by ultra-fast lasers in two-dimensional (2D) materials have recently attracted significant research interest. Herein, we investigate monolayer bismuthene using first-principles simulation based on the real-time Time-Dependent Density Functional Theory (rt-TDDFT). …

[Phys. Rev. Materials 10, 095201] Published Tue Sep 01, 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

The atomic structure of $\gamma$-alumina, a metastable oxide central to applications ranging from heterogeneous catalysis to energy conversion and environmental remediation, has remained elusive for decades. This persistent uncertainty arises from the high concentration of aluminum vacancies and the diffic…

[Phys. Rev. Materials 10, 083404] Published Mon Aug 31, 2026

We successfully synthesized $\left[\mathrm{Co}{\left(m\text{−}\mathrm{Py}\text{−}\mathrm{V}\right)}_3{\left({\mathrm{NO}}_3\right)}_2\right]$, in which a ${\mathrm{Co}}^{2+}$ ion adopts a seven-coordinate pentagonal bipyramidal (PBP) geometry. Molecular orbital calculations reveal that one of the three verdazyl radicals in the molecule forms a nonmagnetic singlet dimer through the strong intermolecular inte…

[Phys. Rev. Materials 10, 084411] Published Mon Aug 31, 2026

Molecular beam epitaxy (MBE) is renowned for its potential for atomic layer control, but unexpected growth mechanisms can potentially compromise this level of precision. In this study, we employ first-principles calculations to investigate the atomistic processes governing the MBE growth of perovski…

[Phys. Rev. Materials 10, 083405] Published Fri Aug 28, 2026

We investigate spacer-mediated long-range Dzyaloshinskii-Moriya interaction (LR-DMI) in $\mathrm{Co}/\mathrm{Cu}\left(n\right)/\text{HM}$ multilayers $(\text{HM}=\text{Pt}, \mathrm{Pd}, \mathrm{Ir}, \mathrm{W}, \mathrm{Mo})$ using first-principles calculations and micromagnetic simulations. LR-DMI shows a pronounced nonmonotonic, oscillatory dependence on Cu thickness, demonstrating that…

[Phys. Rev. Materials 10, 084409] Published Fri Aug 28, 2026

Transition-metal doping enables the introduction of spin functionality into halide double perovskites, while simultaneously modifying optical properties. Here, we combine controlled single-crystal growth, optical characterization, comprehensive electron paramagnetic resonance (EPR) spectroscopy, and…

[Phys. Rev. Materials 10, 084410] Published Fri Aug 28, 2026

In this work, we provide high-precision thermal characterizations of $\beta \text{-G}{\mathrm{a}}_2{\mathrm{O}}_3$ single crystals across six crystallographic orientations ([001], [010], [100], [012], $\left[\overline{2}01\right]$, and $\left[\overline{1}02\right]$) using time-domain thermoreflectance (TDTR). Our measurements reveal a pronounced anisotropic thermal conductivity. Be…

[Phys. Rev. Materials 10, 084603] Published Fri Aug 28, 2026

${\mathrm{NiZr}}_2$ is a member of the transition metal (Tr) zirconide ${Tr\mathrm{Zr}}_2$ superconductor family having a ${\mathrm{CuAl}}_2$-type tetragonal structure. In this study, we report on two different pressure-induced properties of ${\mathrm{NiZr}}_2$. The first one is pressure-enhanced superconductivity; the transition temperature $\left(T_{\mathrm{c}}\right)$ reaches…

[Phys. Rev. Materials 10, 084802] Published Fri Aug 28, 2026

Zinc oxide (ZnO) is a prototypical wide-band-gap semiconductor whose $n$-type conductivity can be tailored through extrinsic donor doping. However, the roles of defect association, compensation, and dopant mobility remain incompletely understood. We investigate Cl- and F-related defects in ZnO using s…

[Phys. Rev. Materials 10, 084602] Published Thu Aug 27, 2026

Discontinuous shear thickening (DST) in dense suspensions leads to flow instabilities that limit processing in a wide range of industrial and natural systems. Although high-power ultrasound has long been known to fluidize these materials, the physical origin of this effect remains unclear. Here, we …

[Phys. Rev. Materials 10, 085603] Published Thu Aug 27, 2026

Pyrite iron disulfide, in addition to being an important mineral, is also an earth-abundant, low-cost, non-toxic semiconductor with substantial unrealized application potential, particularly in photovoltaics. Subsequent to the first studies incorporating pyrite in solar cells, which yielded only disappointing power conversion efficiencies, a second wave of interest over the last 15 years or so focused on using single-crystal pyrite to better understand fundamental electronic properties and the origins of photovoltaic underperformance. This Research Update comprehensively summarizes this wave of effort with pyrite single crystals, focusing on electronic (particularly transport) properties, the most significant recent advances in knowledge and understanding, and potential implications for improved future devices.

[Phys. Rev. Materials 10, 080301] Published Wed Aug 26, 2026

Alloys based on the Cu-Ag-Co system are of significant technological and scientific interest due to the limited mutual solubility of all three elements, which leads to complex microstructural behavior. In this work, we present the new classical interatomic potential for this system that accurately r…

[Phys. Rev. Materials 10, 083403] Published Wed Aug 26, 2026

Amorphous halide solid‑state electrolytes have recently emerged as promising candidates for safe, high-energy‑density all‑solid‑state lithium batteries because of their high ionic conductivity and absence of grain boundaries. However, little is known about their mechanical properties, which are critical for suppressing lithium dendrite growth and ensuring manufacturability. Here we simulate for the first time the elastic behavior of the amorphous superionic conductor LiTaCl₆ (a prototypical amorphous halide) and show that molecular dynamics with machine‑learning force fields in the isothermal–isobaric ensemble (NPT MD) using a 2,000‑atom supercell yield a Young’s modulus in quantitative agreement with the experimental value.

[Phys. Rev. Materials 10, 085402] Published Wed Aug 26, 2026

Halide solid electrolytes such as Li₃YCl₆ and Li₃YBr₆ are promising candidates for safer, denser all-solid-state batteries, but their vast alloying space is hard to explore experimentally. Using the universal machine-learning potential PET-MAD, validated against a fine-tuned model, we map how halogen and metal substitution shape structure, phase stability and Li⁺ conductivity in Li₃MX₆ compounds. Halide mixing turns out to act through two competing levers: lattice contraction hinders Li motion, while shorter metal–halide bonds free up diffusion pathways, largely canceling out. Metal-site alloying, in contrast, tunes phase stability and cost with little penalty on conductivity: a practical design principle for optimizing these materials.

[Phys. Rev. Materials 10, 085403] Published Wed Aug 26, 2026

Coherent crystalline interfaces form when a pair of joined crystals share lattice sites. Such interfaces are ubiquitous in materials, minerals, and compounds, with examples including grain boundaries in polycrystals and phase boundaries in multiphase systems. Existing methodologies such as the topol…

[Phys. Rev. Materials 10, 083603] Published Tue Aug 25, 2026

In this study, the authors investigate the real-time atomic dynamics and local structural fluctuations in GeTe by coupling density functional theory with large-scale molecular dynamics simulations driven by neuroevolution potentials. Their findings demonstrate a displacive ferroelectric phase transition near the tricritical point. Crucially, the computed longitudinal current correlation function lacks a quasielastic peak, effectively ruling out thermally activated discrete jumps. Furthermore, time-resolved orbital analyses reveal a femtosecond ‘seesaw’ charge transfer driven by the pseudo-Jahn-Teller effect. These results support a ‘macro-ordered yet micro-disordered’ displacive paradigm.

[Phys. Rev. Materials 10, 084408] Published Tue Aug 25, 2026

Machine-learning models in physical sciences often assume that complex emergent properties can be predicted using a single homogeneous inference task. However, many physical phenomena are intrinsically conditional, involving distinct processes governing phase feasibility and physical-property optimi…

[Phys. Rev. Materials 10, 084801] Published Tue Aug 25, 2026

Motivated by recent experimental breakthroughs in mixed-anion solid-state Li-ion electrolytes [Z. Liu et al., Nat. Chem. 16, 1584 (2024); F. Zhao et al., Science 390, 199 (2025)], we propose a previously unexplored mixed-halide rare-earth Na-ion solid electrolyte, ${\mathrm{Na}}_3{\mathrm{GdCl}}_4{\mathrm{Br}}_2$ (NGCB), and systemati…

[Phys. Rev. Materials 10, 085401] Published Tue Aug 25, 2026

Despite extensive research on pearlite formation, the rate-controlling mechanisms of pearlite growth remain under debate. Phase field modeling has become a key tool for investigating such transformations; however, in solid-state systems where diffusion occurs both within individual phases and along …

[Phys. Rev. Materials 10, 083402] Published Mon Aug 24, 2026

Functionalization of 2D materials and of transition metal dichalcogenides (TMDs) in particular is central for next generation devices and other applications. Here we study the effect of calcium dosing on the surfaces of clean ${\mathrm{WSe}}_2$ and ${\mathrm{WS}}_2$ in ultrahigh vacuum by x-ray photoelectron spectroscopy, low …

[Phys. Rev. Materials 10, 084004] Published Mon Aug 24, 2026

Two-dimensional pentagonal materials have recently emerged as a promising platform for exploring novel magnetic phenomena. Using first-principles calculations, we systematically investigate the strain-tunable optical and magnetic properties of $\mathrm{penta}\text{−}{\mathrm{FeS}}_2$ monolayer. Our results reveal that the system…

[Phys. Rev. Materials 10, 084406] Published Mon Aug 24, 2026

We investigated the electronic properties of $RE{\mathrm{Ru}}_6{\mathrm{As}}_4(RE=\mathrm{La}, \mathrm{Ce}, \mathrm{Sm}, \text{and} \mathrm{Yb})$ using single-crystalline samples grown by the Bi-flux method. These compounds crystallize in the noncentrosymmetric hexagonal ${\mathrm{LiCo}}_6{\mathrm{P}}_4$-type structure, featuring chain-like and triangular arrangements of magnetic $RE$ ions. Fro…

[Phys. Rev. Materials 10, 084407] Published Mon Aug 24, 2026

This study employed first-principles calculations to investigate the thermoelectric transport properties of the KXSb $(X=\mathrm{Ge},\mathrm{Sn},\mathrm{Pb})$ series compounds. Both the harmonic approximation (HA) and self-consistent phonon (SCP) theory were adopted, incorporating multiple phonon scattering mechanisms and spin-…

[Phys. Rev. Materials 10, 084601] Published Mon Aug 24, 2026

The ability to minimize low-temperature acoustic loss in amorphous materials would have implications in fields as wide-ranging as gravitational wave detection and quantum computing. In this paper, we measure the internal friction between $300\mathrm{mK}$ and room temperature of several thin silica films deposi…

[Phys. Rev. Materials 10, 085602] Published Mon Aug 24, 2026

The discovery of novel carbon allotropes—from fullerenes and nanotubes to graphene—has greatly advanced contemporary materials research. Beyond conventional atomic crystals, superatomic solids provide an attractive platform for exploring structure-property relationships arising from their unique hie…

[Phys. Rev. Materials 10, 086001] Published Mon Aug 24, 2026

A rod with rounded ends is a noteworthy morphology, naturally encountered from large-scale roots to cells, and synthetically conceived down to nanomaterials. Rod-shaped anisotropic nanocrystals—especially those grown on pre-synthesized spherical seeds—play a major role in areas as different as photo…

[Phys. Rev. Materials 10, 083401] Published Fri Aug 21, 2026

${\mathrm{Th}}_2{\mathrm{Zn}}_{17}\text{−}\mathrm{type}$ structure-based permanent magnets, such as ${\mathrm{Sm}}_2{\mathrm{Fe}}_{17}{\mathrm{N}}_3$, offer strong potential as alternatives to neodymium magnets (NdFeB), but their practical use is limited by phase stability and the scarcity of Sm. Ce-based counterparts, particularly ${\mathrm{Ce}}_2{\mathrm{Fe}}_{17}{\mathrm{N}}_3$, are attractive low-cost candidates, yet…

[Phys. Rev. Materials 10, 084405] Published Fri Aug 21, 2026

We explore the intriguing topological itinerant magnet ${\mathrm{MgMn}}_6{\mathrm{Sn}}_6$, characterized by bilayer kagome Mn layers encasing a hexagonal Sn layer. Using ab initio density functional theory and dynamical mean-field theory calculations, we uncover the complex electronic properties and many-body configuration o…

[Phys. Rev. Materials 10, 086203] Published Fri Aug 21, 2026

The stability of functional materials under operating conditions is of great importance in the search for materials with improved properties. This is in particular true for battery materials which have to operate robustly and safely under strongly varying electrochemical conditions. In this study, the authors demonstrate how a grand-canonical approach coupled to first-principles electronic structure calculations can predict the stability of chloride perovskites for Cl-ion batteries under operating conditions. This approach allows to determine whether the studied materials can be used as potential electrodes or solid-electrolytes or whether they are not appropriate for battery applications, thus contributing to an accelerated materials design.

[Phys. Rev. Materials 10, 075402] Published Thu Aug 20, 2026

We report investigations into a new kind of multiferroic heterostructure consisting of a two-dimensional ferromagnetic 1T-phase ${\mathrm{FeCl}}_2$ monolayer and a sliding-ferroelectric bilayer-GaSe using first principles calculations. In this study, we determine the structural and electronic properties, energy b…

[Phys. Rev. Materials 10, 074420] Published Wed Aug 19, 2026

We report the epitaxial stabilization of GdAuSb films and GdAuSb/LaAuSb superlattices via molecular beam epitaxy on (0001)-oriented ${\mathrm{Al}}_2{\mathrm{O}}_3$ substrates. GdAuSb crystallizes in the Au-Au dimerized YPtAs structure type (space group $P{6}_3/mmc$), the same structure as the Dirac semimetal LaAuSb. Angle-resolve…

[Phys. Rev. Materials 10, 074421] Published Wed Aug 19, 2026

Single crystals of the ternary transition metal silicide ${\mathrm{Zr}}_2{\mathrm{Ru}}_3{\mathrm{Si}}_4$ were successfully grown using flux method, and their superconducting properties were systematically investigated. ${\mathrm{Zr}}_2{\mathrm{Ru}}_3{\mathrm{Si}}_4$ crystallizes in a monoclinic structure featuring a quasi-one-dimensional structural framework. Electrical res…

[Phys. Rev. Materials 10, 074804] Published Wed Aug 19, 2026

Recent advances in protonic electrochemical random-access memory (ECRAM) have demonstrated ultrafast, nanosecond switching dynamics, seemingly faster than diffusion. We develop a theory to explain how these devices outperform some counterparts by up to five orders of magnitude by leveraging multiphase polarization in tungsten oxide, which can be tuned during annealing of the material. Supported by simulations, the theory shows that high-concentration metallic phases formed electrochemically along the gate enable the conductance to be modulated linearly and symmetrically throughout the ultrafast switching protocols.

[Phys. Rev. Materials 10, 075802] Published Wed Aug 19, 2026

Oxygen vacancies are critical for determining the electrochemical performance of fast oxygen ion conductors. The perovskite ${\mathrm{La}}_{0.5}{\mathrm{Sr}}_{0.5}{\mathrm{CoO}}_3$, known for its excellent mixed ionic-electronic conduction, has attracted significant attention due to its favorable vacancy characteristics. In this study, we e…

[Phys. Rev. Materials 10, 075401] Published Tue Aug 18, 2026

${\mathrm{Sr}}_2{\mathrm{IrO}}_4$ (Sr214) and related iridates have emerged as key platforms for fundamental correlated-electron physics and for potential applications such as magnonics. Here, we report the epitaxial growth of high-quality Sr214 thin films using reactive off-axis sputtering. Conventional pulsed-laser deposit…

[Phys. Rev. Materials 10, 073402] Published Mon Aug 17, 2026

The magnetic material ${\mathrm{MnBi}}_2{\mathrm{Te}}_4$ (MBT) has garnered significant attention due to its unique combination of long-range antiferromagnetism and nontrivial topological electronic properties. However, experimental measurements report inconsistent magnetizations, which could be attributed to a variety of in…

[Phys. Rev. Materials 10, 074419] Published Mon Aug 17, 2026

The magnetic damping of spin-pumping heterostructures consisting of Pt and ${\mathrm{Ni}}_{80}{\mathrm{Fe}}_{20}$ (Permalloy, Py) thin films is studied via temperature- and frequency-dependent ferromagnetic resonance (FMR). Additional magnetic and structural characterization is done by transmission electron microscopy (TEM), x-r…

[Phys. Rev. Materials 10, 075202] Published Mon Aug 17, 2026

${\mathrm{U}}_3{\mathrm{Si}}_2$ is a promising accident-tolerant nuclear fuel, yet its elastic properties remain poorly understood because of significant discrepancies between experimental measurements, including bulk moduli ranging from $\sim 68\mathrm{GPa}$ (RUS) to $\sim 107\mathrm{GPa}$ (XRD), the origin of which has remained unresolved. In this work…

[Phys. Rev. Materials 10, 073606] Published Fri Aug 14, 2026

Antiperovskites share the same structure as perovskites, but allow completely different chemistries and nominal charge states of anions to be stabilized. This gives rise to many interesting phenomena, including septet superconductivity and topological crystalline insulating phases in these systems. …

[Phys. Rev. Materials 10, 074418] Published Fri Aug 14, 2026

We report the evolution of the antiferromagnetic domain structure of epitaxial ${\mathrm{La}}_{0.45}{\mathrm{Sr}}_{0.55}{\mathrm{MnO}}_3$ (LSMO) ultrathin films with thickness in the range from 5–50 unit cells (uc), using x-ray photoemission electron microscopy (XPEEM). While the 5 uc thick LSMO shows no magnetic contrast down to $\sim 80\mathrm{K}$, thic…

[Phys. Rev. Materials 10, 084404] Published Fri Aug 14, 2026

Photoelectron excitations in oxide heterostructures routinely elicit both surface photovoltage and open-circuit voltage. Surface photovoltage measurements are hence often used as a proxy to gauge open-circuit voltage response. Here, we present a method for studying photovoltaic effects in oxide hete…

[Phys. Rev. Materials 10, 083802] Published Tue Aug 11, 2026

Nematicity in kagome metals $A$V${}_3$Sb${}_5$ ($A$ = K, Rb, Cs) has been widely regarded as an electronically driven phenomenon. Here, the authors uncover a structural origin of nematic behavior in the CDW phase of RbV${}_3$Sb${}_5$ through firstprinciples calculations. They show that an interlayer $\pi$ phase shift induces anisotropic V–V bond reconstruction, forming a bond-order wave that breaks C${}_6$ rotational symmetry and gives rise to intrinsic C${}_2$ anisotropy. This bond-order mechanism manifests in distinctive signatures across the electronic structure, Fermi surface, phonon spectrum, and transport properties, establishing a unified microscopic framework for lattice-driven nematicity in kagome quantum materials.

[Phys. Rev. Materials 10, 084001] Published Tue Aug 11, 2026

Using first-principles calculations and ab initio molecular dynamics, we investigate the formation of atomic vacancies in the monolayer ${\mathrm{AsBiSe}}_3$ and its consecutive effect on electronic and mechanical properties. The calculated formation energies reveal that Se vacancies constitute the most stable de…

[Phys. Rev. Materials 10, 084002] Published Tue Aug 11, 2026

Understanding gas adsorption on defect-engineered two-dimensional (2D) materials is essential for advancing applications in energy storage, catalysis, and sensing. In this work, first-principles calculations are employed to systematically investigate the adsorption behaviors of ${\mathrm{H}}_2,{\mathrm{O}}_2,{\mathrm{H}}_2\mathrm{O},\mathrm{CO}$, and ${\mathrm{CO}}_2$…

[Phys. Rev. Materials 10, 084003] Published Tue Aug 11, 2026

Yttrium iron garnet (YIG, ${\mathrm{Y}}_3{\mathrm{Fe}}_5{\mathrm{O}}_{12}$) thin films are promising material systems for quantum magnonics due to their ultralow magnetic damping and the capability of building on-chip spin wave devices to be coupled with superconducting microwave circuits. However, the default substrate for epitaxial YIG …

[Phys. Rev. Materials 10, 084403] Published Tue Aug 11, 2026

Density functional/molecular dynamics (DF/MD) simulations on ${\mathrm{GeS}}_2$ with four compositions of silver $(2.5\%\text{–}20\%)$ provide valuable information on the structures and energetics of the amorphous material. Ag fills the available empty volume (cavities, voids) and interacts mainly with sulfur. The number of…

[Phys. Rev. Materials 10, 085601] Published Tue Aug 11, 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

Planar defects, widely observed in diamond and boron nitride, have been shown to markedly enhance hardness and toughness, yet the mechanical role of inversion domain boundaries (IDBs) in metastable wurtzite boron nitride (w-BN) remains largely unexplored. In this work, we present a comprehensive inv…

[Phys. Rev. Materials 10, 083602] Published Fri Aug 07, 2026

To address the issues of poor operational flexibility and ecological disturbance risks in traditional underwater robots, as well as the low manufacturing accuracy and low functional integration of current photo-responsive soft systems, in this study, we developed a poly(N-isopropylacrylamide)/multiw…

[Phys. Rev. Materials 10, 085201] Published Fri Aug 07, 2026

The design of high-entropy perovskite relaxor ferroelectrics has emerged as a promising strategy to enhance the performance of high-energy storage materials. However, the dynamics of dipole moments in the relaxor ground state remain unclear. To address this issue, we studied and compared the dielect…

[Phys. Rev. Materials 10, 084402] Published Thu Aug 06, 2026

In this work, we report the discovery of a new crystal structure on the Ge-rich side of the Pr-Ge binary phase diagram. Using a high-temperature flux technique, we grew single crystals of ${\mathrm{Pr}}_9{\mathrm{Ge}}_{16}$, which adopt a previously unreported orthorhombic $Fdd2$ structure type featuring ordered Ge vacancies. We…

[Phys. Rev. Materials 10, 084401] Published Wed Aug 05, 2026

Dislocation climb is one of the key processes controlling the mechanical response and microstructure evolution of materials at high temperatures. The mechanisms of this phenomenon are still unclear due to its complex nature, which involves interactions between point defects and dislocations. Here we…

[Phys. Rev. Materials 10, 083601] Published Tue Aug 04, 2026

Zeolites are microporous crystalline materials with diverse frameworks, widely used in industrial applications such as petroleum refining and molecular separation. Unlike most zeolites, EMT can be synthesized under mild conditions (at low temperatures and without the use of organic structure-directi…

[Phys. Rev. Materials 10, 083801] Published Tue Aug 04, 2026

Gallium arsenide (GaAs) doped with erbium (Er), a material of interest for optoelectronics and quantum information, has been studied for decades. Yet the formation of Er luminescence centers in the semiconductor host and their properties are still not well understood. Here we present a systematic in…

[Phys. Rev. Materials 10, 086201] Published Mon Aug 03, 2026

Antiperovskite ${\mathrm{Co}}_4\mathrm{N}$ with a large magnetic moment and high spin-polarization is a promising candidate for spintronic applications. However, its stabilization requires a careful attention due to the high formation enthalpy and N diffusion. This study demonstrates that Pd incorporation stabilizes antip…

[Phys. Rev. Materials 10, 074417] Published Fri Jul 31, 2026

Temperature dependent Raman spectroscopy was employed on $\alpha \text{−}{\mathrm{In}}_2{\mathrm{O}}_3$ and $\alpha \text{−}{\mathrm{Al}}_2{\mathrm{O}}_3$ to determine the phonon decay factors associated with the decay of phonons into two and three phonons. Differently oriented corundum structured $\alpha \text{−}{\mathrm{In}}_2{\mathrm{O}}_3$ and $\alpha \text{−}{\mathrm{Al}}_2{\mathrm{O}}_3$ samples were analyzed by temperature dependent Raman spectr…

[Phys. Rev. Materials 10, 074603] Published Fri Jul 31, 2026

Epitaxial δ-NbN thin films (9–205 nm) were grown on MgO(001) and MgO(110) to examine how thickness-driven structural evolution controls normal-state transport and superconducting performance, and how these changes are linked to vacancy-mediated lattice evolution. Structural characterization shows th…

[Phys. Rev. Materials 10, 074803] Published Fri Jul 31, 2026