Elastic waves propagating can be regulated and synthesized to realize rich non-Abelian phenomena and topological phases of solid media. Therefore, this work investigates the noncommutative mechanical responses and non-Abelian nodal braiding in three-dimensional elastic wave metamaterials with dualit…

[Phys. Rev. B 114, 154107] Published Tue Sep 15, 2026

Diamond anvil cell synchrotron x-ray diffraction experiments, molecular dynamics, density functional theory, and Lindemann melting theory were used to investigate the compressibility and melting properties of $\mathrm{Ce}{\mathrm{H}}_{2-3}$. Ambient-temperature synchrotron x-ray diffraction measurements were made in diamond…

[Phys. Rev. B 114, 144105] Published Mon Sep 14, 2026

We extend the equation of state and phase stability of body-centered cubic (bcc) antimony (Sb) into the multimegabar regime using both first-principles calculations up to 436 GPa and experimental synchrotron x-ray diffraction in the diamond-anvil cell up to 258(6) GPa using Ne as a soft pressure-tra…

[Phys. Rev. B 114, 144104] Published Thu Sep 10, 2026

Silver niobate is a conventional perovskite oxide compound, known to exhibit a rich polymorphism. Although often classified as antiferroelectric, its low-temperature structure remains unclear. Here, first-principles calculations reveal a previously overlooked and unusual rhombohedral ferroelectric p…

[Phys. Rev. B 114, 154106] Published Thu Sep 10, 2026

Topological defects commonly emerge during phase transitions, with their topological charge ($s$) serving as a discrete invariant that dictates defect stability, dynamics, and ordering pathways. Liquid crystals across the nematic-smectic A (N-SmA) transition provide an ideal model for exploring how $s$ …

[Phys. Rev. B 114, 134104] Published Wed Sep 09, 2026

Topological protection is weakened at armchair interfaces in quantum valley Hall systems because the two valleys mix and open a gap in the interface states. Here, the authors demonstrate that an adiabatic mass domain wall suppresses intervalley mixing, restoring robust propagation of topological interface modes throughout the bulk band gap. Experiments on silicon MEMS waveguides confirm efficient transmission through 90°, 120°, and 150° bends, establishing adiabatic geometry as a general strategy for designing versatile topological waveguides.

[Phys. Rev. B 114, 144103] Published Wed Sep 09, 2026

Two-dimensional ferroelectrics provide a unique platform for exploring symmetry breaking and electromechanical coupling at the atomic limit. Using first-principles calculations, we investigate the shear piezoelectric response of a black-phosphorus-like bismuth monolayer. Bismuthene exhibits a giant …

[Phys. Rev. B 114, 154104] Published Wed Sep 09, 2026

Kinetic constraints are generally expected to slow down dynamics in many-body systems, obstructing or even completely suppressing transport of conserved charges. Here, we show how gauge theories can defy this wisdom by yielding constrained models with faster-than-diffusive dynamics. We first show ho…

[Phys. Rev. B 114, L140103] Published Wed Sep 09, 2026

Polar topological textures in ferroelectrics can host internal structure beyond a single integer topological charge. Here, effective-Hamiltonian molecular-dynamics simulations are used to examine whether such internal fractional topology can be reconfigured by local electric excitation in ordered 12…

[Phys. Rev. B 114, 154103] Published Tue Sep 08, 2026

An equation-of-state (EOS)-based construction of the Grüneisen function is developed and assessed through predictions of finite-temperature bulk moduli. In this approach, the volume dependence of the Grüneisen function is expressed analytically in terms of static EOS information, anchored by Debye t…

[Phys. Rev. B 114, 154105] Published Tue Sep 08, 2026

Exploring the chemistry of materials at high pressures enables the discovery of previously unknown, but frequently exotic, compounds. We systematically searched for all thermodynamically stable Sr-C compounds under pressure (up to 100 GPa) using the ab initio evolutionary crystal structure predictio…

[Phys. Rev. B 114, 154102] Published Fri Sep 04, 2026

Layered transition metal dichalcogenides are an important platform for two-dimensional materials, where the inevitable intrinsic defects provide new degrees of freedom for tuning their physical properties. Based on first-principles calculations, this work systematically investigates the formation en…

[Phys. Rev. B 114, 134103] Published Thu Sep 03, 2026

Domain-wall-induced ferroic phases offer an emerging platform for reconfigurable nanoelectronics, yet their microscopic formation mechanisms and switching kinetics remain poorly understood. Here, combining machine-learning interatomic potentials with large-scale molecular dynamics simulations, we re…

[Phys. Rev. B 114, 144102] Published Thu Sep 03, 2026

Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these materials for practical applications mainly related to capacit…

[Phys. Rev. B 114, 134101] Published Wed Sep 02, 2026

As prototypical strongly correlated materials, manganese oxides serve as key platforms for studying electronic correlations. Under high pressure, drastic changes in local coordination, bond lengths, and electronic screening modify the electron correlation strength. However, due to the difficulty in …

[Phys. Rev. B 114, 134102] Published Wed Sep 02, 2026

A series of Ruddlesden-Popper perovskite solid solutions, ${\mathrm{Ca}}_2{\mathrm{Mn}}_{1-x}{\mathrm{Ti}}_x{\mathrm{O}}_4 (0.25\le x\le 0.65)$, is examined by combining density functional theory (DFT) calculations with local-scale experimental studies conducted at ISOLDE-CERN over a broad temperature range (10–1220 K). Perturbed angular correlation (PAC) …

[Phys. Rev. B 114, 144101] Published Wed Sep 02, 2026

The phase stability, crystal structure, and melting of Nb have been examined under high pressure shock compression to 365 GPa using ultrafast in situ x-ray diffraction measurements on two x-ray free electron laser facilities. On compression, Nb remains stable in the bcc phase up to 220 GPa, with coe…

[Phys. Rev. B 114, 154101] Published Tue Sep 01, 2026

Diamond melting response at multimegabar pressures is of strong interest for understanding the interiors of giant planets and carbon-rich exoplanets, and for applications related to inertial confinement fusion. However, the high-pressure melting behavior of diamond remains poorly understood. Using p…

[Phys. Rev. B 114, L140101] Published Tue Sep 01, 2026

Here, the authors map the temperature-pressure evolution of the bilayer nickelate La${}_3$Ni${}_2$O${}_7$ and reveal that the suppression of tilts in oxygen octahedra is accompanied by a pronounced crossover toward a higher-carrier-density metallic state. By establishing the structural phase boundary over a broad temperature-pressure range, their results highlight the intimate interplay between lattice structure and electronic properties in this novel high-T${}_c$ superconductor.

[Phys. Rev. B 114, L140102] Published Tue Sep 01, 2026

We employ a generalized approach to the master equation for driven open $N$-level ($N>2$) quantum systems using Lewis–Riesenfeld invariants, which avoids the driving-strength restrictions inherent to conventional approaches. We show that the invariant-based master equation provides a unifying general…

[Phys. Rev. B 114, 074108] Published Mon Aug 31, 2026

Solid-state refrigeration based on caloric effects provides a sustainable alternative to conventional vapor-compression cooling technologies that rely on environmentally harmful refrigerants. Among these approaches, the barocaloric effect (BCE) has attracted considerable interest; however, structura…

[Phys. Rev. B 114, 094116] Published Mon Aug 31, 2026

The conventional empirical treatment of defect scattering fails to accurately capture carrier transport behavior under realistic doping conditions. Here, we demonstrate a precise first-principle computational approach for modeling doping behavior in semiconductors under various doping elements and c…

[Phys. Rev. B 114, 084109] Published Thu Aug 27, 2026

Grain-boundary-mediated dislocation nucleation controls the onset of plasticity in crystalline materials, yet its atomistic kinetics are difficult to resolve because conventional molecular dynamics (MD) rarely reaches the timescales relevant to these processes. Accelerated MD methods based on collec…

[Phys. Rev. B 114, 084110] Published Thu Aug 27, 2026

Reliable determination of elastic properties in topological semimetals is essential for understanding strain-related effects, but is often hindered by methodological and computational limitations. In this work, we combine first-principles phonon calculations with an elastic continuum model to determ…

[Phys. Rev. B 114, 094115] Published Thu Aug 27, 2026

Transition-metal (TM) substitutional defects in cubic silicon carbide (3C-SiC), which host spin-1/2 ground states with $d$-orbital character under ${\mathrm{T}}_{\mathrm{d}}$ symmetry, are emerging candidates for quantum applications. Their pseudospin parameters, including $g$ factor and effective spin-orbit splitting, are cent…

[Phys. Rev. B 114, 094113] Published Mon Aug 24, 2026

Fluorite ferroelectrics such as hafnia defy our understanding of ferroelectricity, even with regard to the intrinsic properties of ideal crystals. Here, we focus on a critical puzzle: the sign of the electric polarization. Using first-principles simulations, we show that a polar hafnia layer with a …

[Phys. Rev. B 114, L080101] Published Thu Aug 20, 2026

Critical non-Hermitian phenomena constitute a hallmark of non-Hermitian systems, characterized by discontinuous jumping of the bulk states across a critical parameter point in the thermodynamic limit. Recently, theoretical studies have predicted a novel critical phenomenon associated with edge state…

[Phys. Rev. B 114, 074107] Published Wed Aug 19, 2026

The anomalously high fluorine ionic diffusivity reported in ${\mathrm{CaF}}_2\text{−}{\mathrm{BaF}}_2$ multilayer ultrathin heterostructures at around 600 K more than two decades ago [N. Sata et al., Nature (London) 408, 946 (2000)] has remained unresolved due to the complex distribution and diffusion behavior of vacancies and int…

[Phys. Rev. B 114, 094112] Published Wed Aug 19, 2026

The electronic band structure and pressure-temperature-dependent structural evolution of ${\mathrm{BaAl}}_2{\mathrm{Si}}_2$ were investigated using ab initio calculations based on density functional theory (free energies and vibrational spectra) combined with room-temperature synchrotron powder x-ray diffraction under high p…

[Phys. Rev. B 114, 074106] Published Tue Aug 18, 2026

$\alpha \text{−}{\mathrm{MnO}}_2$ is an emerging material for electronic, optoelectronic, and energy applications, owing to its structural flexibility and defect-driven functionality. During synthesis of $\alpha \text{−}{\mathrm{MnO}}_2$, native oxygen vacancies readily form and are typically compensated by foreign dopants. A thorough understanding of …

[Phys. Rev. B 114, 084108] Published Tue Aug 18, 2026

Electron-electron correlations and electron-phonon coupling underlie a wide spectrum of quantum phenomena. Electrides are materials in which excess electrons localize in interstitial regions as non-nuclear attractors (NNAs), providing a unique platform to probe their interplay. In this study, using …

[Phys. Rev. B 114, 094111] Published Tue Aug 18, 2026

Topological defects play a fundamental role in the investigation of symmetries in quantum field theories. For conformal field theories in two space-time dimensions, it is possible to construct these defects using lattice models allowing ab initio analytical and numerical computations of their charac…

[Phys. Rev. B 114, 084107] Published Mon Aug 17, 2026

The integration of hexagonal boron nitride (hBN) into next-generation 2D heterostructures requires a precise mapping of how structural defects modulate its exceptional thermal and mechanical properties. In this work, we utilize a machine-learned Atomic Cluster Expansion (ACE) potential to systematic…

[Phys. Rev. B 114, 074104] Published Fri Aug 14, 2026

Geometric phases play a fundamental role in understanding the geometric structure of quantum states, yet extending the Uhlmann phase to non-Hermitian systems poses significant challenges due to parameter-dependent inner product structures. In this work, we develop a comprehensive theory of the Uhlma…

[Phys. Rev. B 114, 084106] Published Fri Aug 14, 2026

Defect engineering offers a powerful route for tuning lattice thermal conductivity, yet a systematic comparison of the relative impact of distinct point defects and their extended counterparts in materials remains underexplored. In this work, we employ equilibrium molecular dynamics simulations to q…

[Phys. Rev. B 114, 094107] Published Fri Aug 14, 2026

The proton-disordered molecular phase of water ice (ice-VII) and its ultrahigh-pressure nonmolecular phase (ice-X) share identical macroscopic crystal symmetry (space group $Pn\overline{3}m$). This raises a fundamental thermodynamic question: Are they distinct phases separated by a singularity, or are they adia…

[Phys. Rev. B 114, 094108] Published Fri Aug 14, 2026

The quality of machine-learning interatomic potentials (MLIPs) is fundamentally limited by the physical fidelity of their first-principles training data. Here, we reveal that unrestricted density functional theory (DFT) calculations are essential to maintain the performance of MLIPs, even for closed…

[Phys. Rev. B 114, 094109] Published Fri Aug 14, 2026

We present an ab initio temperature–pressure phase diagram of elemental thorium up to 250 GPa and 12 000 K based on the Gibbs free energies of the $\mathrm{fcc}, \mathrm{bct}$, and $\mathrm{bcc}$ phases. Static-lattice cold curves, vibrational free energies, and electronic free-energy contributions were calculated using density f…

[Phys. Rev. B 114, 094110] Published Fri Aug 14, 2026

Nitrogen-vacancy centers and substitutional nitrogen (P1 centers) in diamond have until now been the only solid-state electron spin defects known to reach millisecond spin relaxation times (T${}_1$) at room temperature. Here, the authors report spin dynamics and optical spin polarization of the WAR5 defect in diamond, hypothesized to be the neutral oxygen vacancy center. Its T${}_1$ is among the longest of any solid-state spin defect: ~1 ms at room temperature, rising to ~14 minutes at 4 K.

[Phys. Rev. B 114, 074105] Published Thu Aug 13, 2026

Thermal switching is an advanced smart thermal control technology in thermal management systems, such as refrigeration, thermal resistors, and space technology. Controlling lattice thermal conductivity (${\kappa }_{\mathrm{l}}$) through structural phase transitions provides an effective strategy for thermal switching app…

[Phys. Rev. B 114, 094106] Published Thu Aug 13, 2026

Topological Weyl semimetals typically feature twofold degenerate points of bulk bands, which can be classified by four distinct topological charges, i.e., charge 1, 2, 3, or 4 in the two-band Hamiltonian with crystal symmetries. However, while charge-1, charge-2, and even charge-4 Weyl points have b…

[Phys. Rev. B 114, 084105] Published Wed Aug 12, 2026

Chromium (Cr) is one of the few transition metals whose body-centered cubic (bcc) structure remains stable over a wide pressure range, but its high-temperature stability and melting behavior at terapascal pressures are still elusive. Here, we use large-scale molecular dynamics simulations based on m…

[Phys. Rev. B 114, 074103] Published Tue Aug 11, 2026

Employing molecular dynamics simulations we observe formation of a complex metastable carbide ${\mathrm{Fe}}_7{\mathrm{C}}_3$ on the surface of ${\mathrm{Fe}}_3$C mediated by a zigzag interface that is almost ideally coherent. We show that formation of dynamic quasiparallel Fe chains and their reconstruction into Fe rings induced by C int…

[Phys. Rev. B 114, 084104] Published Tue Aug 11, 2026

Binary sesquioxides ($M_2{\mathrm{O}}_3$-type metal oxides) are considered potential candidates for hydrogen permeation barriers (HPBs) under both ambient and high-pressure conditions. However, our previous work revealed that the high-pressure ${\mathrm{Al}}_2{\mathrm{O}}_3$ phase [${\mathrm{Rh}}_2{\mathrm{O}}_3\left(\mathrm{II}\right)$ phase] exhibits ultrahigh hydrogen diffusivities…

[Phys. Rev. B 114, 094105] Published Tue Aug 11, 2026

The pressure- and temperature-driven phase transition from polycrystalline graphite to diamond is investigated using molecular dynamics computer simulation. We partition the atomic coordinates into two disjoint subsets corresponding to a diminishing three-coordinate and a developing four-coordinate …

[Phys. Rev. B 114, 084103] Published Mon Aug 10, 2026

Under Earth’s core-like pressures, iron’s expected hexagonal structure energetically competes with other cubic forms. This study probes the state of iron near its melting temperature using series of femtoseconds x-rays pulses of the European XFEL. Between 120–160 GPa, a stable hexagonal phase is confirmed, with brief transient disordered or cubic phases appearing. Above 200 GPa, a new diffraction peak emerges, characteristic of a body-centered cubic (bcc) structure. Following this uncommon kinetic and pressure-temperature path, the bcc structure is shown to be stable, providing exciting insights into the kinetics, stability, and transformation mechanisms of iron under these conditions.

[Phys. Rev. B 114, 094103] Published Mon Aug 10, 2026

Indium selenide (${\mathrm{In}}_2{\mathrm{Se}}_3$) exhibits significant phase transition behavior and relatively weak interlayer interactions, resulting in greater compressibility under pressure compared to other transition metal dichalcogenides. Hydrostatic pressures up to 11.9 GPa were applied to probe the structural evolu…

[Phys. Rev. B 114, 094104] Published Mon Aug 10, 2026

The synthesis of the high-$T_{\mathrm{c}}$ superhydride ${\mathrm{CaH}}_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly understood. Here, we show that machine-learning potential molecular…

[Phys. Rev. B 114, 074102] Published Wed Aug 05, 2026

Hydrides and solid hydrogen have long been considered potential high-temperature, and even room-temperature, superconductors, owing to the exceptionally high Debye temperature provided by their hydrogen atoms. However, we observed unexpected suppression of superconductivity in yttrium hydrides and m…

[Phys. Rev. B 114, 094102] Published Wed Aug 05, 2026

A simple interlayer-coupling mechanism drives the transition from type-I to type-II higher-order semimetal phases in phononic crystals. Here, the authors realize a type-II higher-order Weyl phononic crystal supporting coexisting Fermi arc surface states and hinge states. Boundary engineering through unit-cell rotation enables selective activation of hinge states, opening new opportunities for programmable topological wave manipulation.

[Phys. Rev. B 114, 084102] Published Tue Aug 04, 2026

Two-dimensional (2D) ferroelectrics (FEs) with scale-free polarization provide a promising platform for next-generation nanoscale information technologies. Using first-principles calculations, we predict a 2D FE ${\mathrm{Ba}}_2{\mathrm{Sb}}_2{\mathrm{Se}}_4{\mathrm{F}}_2$ monolayer and demonstrate a concrete realization of 2D scale-free ferroelect…

[Phys. Rev. B 114, 094101] Published Tue Aug 04, 2026

Functionalized conjugated polymers are promising materials for electromechanical applications due to predicted giant piezoelectricity arising from anomalously large dynamical effective charges combined with an enhanced response near a dimerization phase transition. In this work, we further establish…

[Phys. Rev. B 114, 074101] Published Mon Aug 03, 2026

The phase transition of ice under temperature and pressure fields attracts a great deal of attention from scientific research. However, there are many research gaps on more multiple extreme fields on ice phase transition. Here, using nonequilibrium ab initio molecular dynamics (AIMD), we systematica…

[Phys. Rev. B 114, 084101] Published Mon Aug 03, 2026

We propose a strategy to enhance dielectric permittivity by tuning local electronic structures, exemplified by Nb-doped rutile-type $\mathrm{Ti}{\mathrm{O}}_2$. Substituting only 0.5% of ${\mathrm{Ti}}^{4+}$ with $\mathrm{N}{\mathrm{b}}^{5+}$ increases the relative permittivity by ∼1200—fivefold higher than that of pristine $\mathrm{Ti}{\mathrm{O}}_2$—while maintaining low dielectric …

[Phys. Rev. B 114, 024112] Published Fri Jul 31, 2026

The structural, vibrational, and optical properties of ${\mathrm{Rb}}_2{\mathrm{TeBr}}_6$ have been investigated under high pressure using synchrotron x-ray diffraction, Raman spectroscopy, photoluminescence (PL), and optical absorption measurements. At ambient conditions, ${\mathrm{Rb}}_2{\mathrm{TeBr}}_6$ crystallizes in the cubic Fm-3m structure, …

[Phys. Rev. B 114, 024113] Published Fri Jul 31, 2026

Sodium niobite $({\mathrm{NaNbO}}_3, \mathrm{NNO})$ is a technologically important material featuring a complex phase diagram with multiple, intricately coupled structural phases. While the structural complexity of NNO has inspired extensive experimental and theoretical investigations, the finite temperature behavior of l…

[Phys. Rev. B 114, 024111] Published Thu Jul 30, 2026

Continuum dislocation dynamics (CDD) has become the state-of-the-art theoretical approach for mesoscale dislocation plasticity of metals. Within this approach, there are multiple CDD theories that can all be derived from the principles of statistical mechanics. In these theories, density-based measu…

[Phys. Rev. B 114, 034119] Published Thu Jul 30, 2026

The Peierls instability, the spontaneous dimerization of a one-dimensional metallic chain at half-filling, is a paradigmatic mechanism for charge-density-wave (CDW) formation. Here, we test its robustness under finite doping and interchain hybridization in finite-thickness arrays of identical chains…

[Phys. Rev. B 114, 024110] Published Wed Jul 29, 2026

The practical application of ${\mathrm{BaCeO}}_3$-based electrolytes is limited by their poor chemical stability in proton-conducting solid oxide fuel cells. Commonly employed $B$-site doping strategies typically improve proton transport with limited improvement in stability. Recent experiments show that $A$-site Ca …

[Phys. Rev. B 114, 034118] Published Wed Jul 29, 2026

A phonon dynamics framework for atomistic simulation is proposed for studying large-scale system with accuracy comparable to first-principles methods. In this framework, atomic dynamics are reformulated in terms of phonon degrees of freedom, where the localized phonon modes are derived from the phon…

[Phys. Rev. B 114, 014108] Published Tue Jul 28, 2026

We investigate how silicon vacancies modify the elastic response and mechanical stability of cubic $3C$-SiC. Our approach employs path-integral molecular dynamics simulations, including the classical-nuclei limit, based on an efficient tight-binding Hamiltonian, whose accuracy is validated against den…

[Phys. Rev. B 114, 014109] Published Tue Jul 28, 2026

We report the synthesis and comprehensive investigation of ${\mathrm{Cu}}_{1-x}{\mathrm{Cr}}_{1-x}{\mathrm{Co}}_{2x}{\mathrm{P}}_2{\mathrm{S}}_6$ (CCCPS) single crystals and powder samples, a substituted derivative of the van der Waals multiferroic ${\mathrm{CuCrP}}_2{\mathrm{S}}_6$ (CCPS) where ${\mathrm{Co}}^{2+}$ ions simultaneously substitute for $\mathrm{C}{\mathrm{u}}^{+}$ and $\mathrm{C}{\mathrm{r}}^{3+}$. Through structural and magnetic structure d…

[Phys. Rev. B 114, 034117] Published Tue Jul 28, 2026

Yield strength is used to assess nonhydrostatic conditions in diamond anvil cell experiments, serving as a critical parameter for the interpretation of high-pressure measurements. By incorporating first-principles derived high-pressure elastic properties into a thermally activated dislocation glide …

[Phys. Rev. B 114, 014106] Published Mon Jul 27, 2026

The simultaneous realization of intrinsic magnetism and superhardness within a single light-element lattice represents a fundamental paradox, as the strong ${sp}^3$ covalency required for rigidity inherently suppresses the localized moments essential for magnetic ordering. Here, we resolve this dichotomy…

[Phys. Rev. B 114, 014107] Published Mon Jul 27, 2026

Utilizing dynamic diamond anvil cell combined with time-resolved temperature-pressure multichannel measurement system, we have measured fluid helium-4′s Grüneisen parameter between 6 and 11 GPa at around 300 K. The measurements yielded the high-pressure volumetric thermal expansion coefficient, with…

[Phys. Rev. B 114, 024109] Published Mon Jul 27, 2026

Helium, which is on par with neon, is one of the most inert elements and most difficult elements for metallization in the periodic table. It requires more than 30 TPa to transit to an indirect metal. Here, via an ab initio evolutionary algorithm, we predict a semimetal helium–oxygen compound, ${\mathrm{He}}_3\mathrm{O}$, …

[Phys. Rev. B 114, 034114] Published Mon Jul 27, 2026

The graphite-to-diamond phase transition under high pressure and high temperature remains incompletely understood at the atomic scale, particularly the path-dependent mechanisms of interface formation and growth. Using large-scale deep potential molecular dynamics simulations, we systematically inve…

[Phys. Rev. B 114, 034115] Published Mon Jul 27, 2026

Dislocation mobility in concentrated alloys is normally extracted from driven molecular dynamics, one costly simulation per data point. Here the authors obtain it instead from equilibrium lattice dynamics: integrating out the phonons on the Keldysh contour gives a causal memory kernel, whose zero-frequency limit is the dislocation’s phonon drag coefficient. The authors show drag to vary non-monotonically with composition, and that averaging the chemistry discards a positive variance term, so effective medium estimates underpredict drag by about 2 to 8.

[Phys. Rev. B 114, 034116] Published Mon Jul 27, 2026

Predicting the thermodynamic and electronic properties of halide perovskite (HP) alloys remains challenging due to their polymorphous character and the complex landscape of density-functional theory (DFT) calculated properties arising from local structural and chemical variations. Establishing clear…

[Phys. Rev. B 114, 024108] Published Fri Jul 24, 2026

Ytterbium (Yb) metal is unusual among the lanthanide elements in being divalent at ambient conditions, rather than trivalent, which gives it a distinct high-pressure phase transition sequence from that of other lanthanides. Here we describe an x-ray diffraction study of Yb up to 293 GPa to investiga…

[Phys. Rev. B 114, 024107] Published Fri Jul 17, 2026

Combined low-frequency elastodynamics and resonant ultrasound spectroscopy on RbSCN across its improper ferroelastic phase transition reveal superelastic softening and, uniquely, a discontinuous Young’s modulus jump with frequency-dependent damping at $T$* < $T_c$, mimicking a first-order transition. Thermal cycling above $T$* erases ferroelastic domains. A compressible pseudospin model links $T$* to collective domain switching when the critical pinning stress σ${}_c$($T$) falls below the applied stress, yielding σ${}_c$($T$) in excellent accord with experiment.

[Phys. Rev. B 114, 034113] Published Fri Jul 17, 2026

We report the temperature-dependent synchrotron based x-ray diffraction analysis of NASICON type ${\mathrm{Na}}_3\mathrm{FeCr}{\left({\mathrm{PO}}_4\right)}_3$ sample, which undergoes a symmetry-lowering structural transition from a monoclinic ($C2/c$) phase with long-range Na-vacancy order to a rhombohedral ($R\overline{3}c$) phase with statistical disordered …

[Phys. Rev. B 114, 014105] Published Thu Jul 16, 2026

Ferroelectric topological textures have attracted growing interest as nanoscale polarization states with rich structural and functional behavior. Here, using phase-field simulations, we study the controlled formation and stability of polar bubbles in square lead zirconate titanate nanodots. We show …

[Phys. Rev. B 114, 024105] Published Thu Jul 16, 2026

We report a combined experimental and computational study of the polar nature of twin walls (TWs) in calcite. Second-harmonic generation (SHG) imaging reveals that $\left\{01\overline{1}8\right\}$ TWs exhibit clear second-harmonic  activity, whereas $\left\{10\overline{1}4\right\}$ TWs show no detectable response under any polarization configuratio…

[Phys. Rev. B 114, 024106] Published Thu Jul 16, 2026

The nonlinear Hall effect has emerged as an essential field in condensed matter physics for its connection with the properties of quantum geometry and its potential application in electronic devices. However, when the nonlinear Hall current scales quadratically with a single driving electric field, …

[Phys. Rev. B 114, 014104] Published Wed Jul 15, 2026

We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with th…

[Phys. Rev. B 114, 024104] Published Wed Jul 15, 2026

The tensor-network renormalization group (TNRG) is an accurate numerical real-space renormalization group method for studying phase transitions in both quantum and classical systems. Continuous phase transitions, as an important class of phase transitions, are usually accompanied by spontaneous brea…

[Phys. Rev. B 114, 034111] Published Wed Jul 15, 2026

The realization of Landau levels with a high density of states has recently attracted considerable attention in wave systems. Since classical waves are inert to real magnetic fields, researchers have adopted a purely geometric approach to design pseudomagnetic fields (PMFs) by shifting twofold Dirac…

[Phys. Rev. B 114, 034112] Published Wed Jul 15, 2026

Topological insulators (TIs) constitute a unique class of quantum materials owing to their topology-protected electron states. While pressure is an effective way to induce superconductivity in TIs, superconductivity often appears after phase transition or structural disorder. Therefore, identifying …

[Phys. Rev. B 114, 024103] Published Tue Jul 14, 2026

The local electronic states of muon (Mu) as an isotope of hydrogen (H) in high-quality single-crystalline ceria (${\mathrm{CeO}}_2$) are investigated using muon spin rotation/relaxation and first-principles density functional theory (DFT) calculations. Upon positive muon implantation, both paramagnetic (${\mathrm{Mu}}^0$) and …

[Phys. Rev. B 114, L020101] Published Tue Jul 14, 2026

Tantalum pentoxide $\left({\mathrm{Ta}}_2{\mathrm{O}}_5\right)$ is a polymorphic wide-band-gap semiconductor with outstanding dielectric properties and widespread use in optical and electronic technologies. Its rich structural diversity, arising from multiple polymorphs accessible under different synthesis conditions, has made ${\mathrm{Ta}}_2{\mathrm{O}}_5$ a …

[Phys. Rev. B 114, 014103] Published Fri Jul 10, 2026

Silica $\left({\mathrm{SiO}}_2\right)$ is fundamental to both industrial technology and planetary science, yet the phase relations of its high-pressure polymorphs remain poorly constrained. Here, we develop two machine learning potentials (MLPs) for ${\mathrm{SiO}}_2$ that faithfully represent the strongly constrained and appropriately n…

[Phys. Rev. B 114, 034110] Published Wed Jul 08, 2026

We present a systematic investigation of all 16 marginally relevant fermion-fermion interactions in two-dimensional (2D) time-reversal symmetry-breaking kagome semimetals hosting a quadratic band crossing point (QBCP). Employing a momentum-shell renormalization-group approach that treats every inter…

[Phys. Rev. B 114, 034102] Published Tue Jul 07, 2026

To understand the origin of muon spin relaxation and frequency shift in water with temperature, we performed weak transverse-field muon spin rotation and relaxation ($\mu \mathrm{SR}$) measurements over a temperature range of 220 K to 300 K. Using a conventional model with a phenomenological relaxation term, the …

[Phys. Rev. B 114, 034106] Published Tue Jul 07, 2026

Recently, higher-order topological phases have been extended from Euclidean lattices to non-Euclidean hyperbolic lattices. Though higher-order topological type-I hyperbolic lattices have been extensively studied, their counterpart, higher-order topological type-II hyperbolic lattices, have never yet…

[Phys. Rev. B 114, 034107] Published Tue Jul 07, 2026

The Lucas sequences are integers defined by a homogeneous recurrence relation. They include the well-known Fibonacci numbers, which appear abundantly in nature. The complementary Lucas numbers, defined by the same recurrence relation, are less well-known. In this work, we show that such complementar…

[Phys. Rev. B 114, 034108] Published Tue Jul 07, 2026

Hydrogen, carbon, and nitrogen are amongst the most important light elements in the composition of the solar system. They form the organic molecules and atmospheric components of many outer planets. Under the extreme conditions within planets, exploring the H-C-N chemical space is central to underst…

[Phys. Rev. B 114, 034109] Published Tue Jul 07, 2026

We investigate the spatial overlap of successive spin configurations in Markov chain Monte Carlo simulations using the local Metropolis algorithm and the Swendsen-Wang and Wolff cluster algorithms. We examine the dynamics of these algorithms for models in different universality classes: Ising model,…

[Phys. Rev. B 114, 014101] Published Mon Jul 06, 2026

Hafnium dioxide ($\mathrm{Hf}{\mathrm{O}}_2$), commonly known as hafnia, serves as a critical high-$k$ gate dielectric material in complementary metal-oxide-semiconductor (CMOS) devices and is also widely utilized in dynamic random-access memory (DRAM) capacitors. To gain better understanding of their physical properties, c…

[Phys. Rev. B 114, 014102] Published Mon Jul 06, 2026

Acoustic helical dichroism (HD) arises from the interaction between vortex beams carrying orbital angular momentum (OAM) and chiral media, yet such chiral sound-matter interactions are typically weak. Here, we employ quasibound states in the continuum (QBICs) in acoustic metacavities composed of cou…

[Phys. Rev. B 114, 024102] Published Mon Jul 06, 2026

Polar topological structures in perovskites offer promising routes toward next-generation nonvolatile memory and logic devices, yet thermally stable, lead-free, and electrically controllable systems remain rare. Here, by applying machine-learning interatomic potentials and high-throughput screening …

[Phys. Rev. B 114, 034103] Published Mon Jul 06, 2026

The non-Hermitian skin effect is an intriguing phenomenon that initially emerges in non-Hermitian systems featuring nonreciprocal hoppings. In such settings, eigenstates tend to accumulate predominantly at one end of the lattice chain under open boundary conditions. However, the localization length …

[Phys. Rev. B 114, 034105] Published Mon Jul 06, 2026

Phonons, the quantized collective excitations of crystal lattice vibrations, require long-range periodic order for momentum to be a well-defined quantum number—a condition that breaks down in disordered systems. However, many systems exhibit a complex interplay between ordered and disordered compone…

[Phys. Rev. B 114, 024101] Published Wed Jul 01, 2026

This study employs Deep-Potential (DP) models with varying exchange-correlation (XC) functional accuracies, combined with large-scale two-phase molecular dynamics simulations, to determine the melting curves of key minerals ${\mathrm{SiO}}_2$ (coesite, stishovite, and $\beta$-stishovite), ${\mathrm{MgSiO}}_3$ (perovskite and postper…

[Phys. Rev. B 114, 034101] Published Wed Jul 01, 2026

Raman imaging, based on incoherent spontaneous Raman scattering (SR) or coherent techniques such as broadband coherent anti-Stokes Raman spectroscopy (BCARS), is a powerful tool for visualizing local lattice distortions. It can thus be employed, e.g., to identify and visualize ferroelectric (FE) dom…

[Phys. Rev. B 114, 034104] Published Wed Jul 01, 2026

Bistability, or the coexistence of two stable phases, can be broken by a bias field $h$ destabilizing one of the phases via the nucleation and growth of defects. Strong long-range interactions, $1/r^{\alpha }$ with $\alpha$ less than the system's dimensionality $d$, can suppress the proliferation of defects and restore b…

[Phys. Rev. B 113, 224116] Published Fri Jun 26, 2026

Using crystal structure prediction and first-principles calculations, we show that the Li-Xe system exhibits diverse structural, electronic, and dynamical behaviors under pressure. Lithium-rich phases display electride character, with interstitial electrons dominating the states at the Fermi level, …

[Phys. Rev. B 113, 214113] Published Wed Jun 24, 2026

With first-principles theoretical and symmetry analysis, we establish that (${\mathrm{PbMnO}}_3{)}_1$/(${\mathrm{PbVO}}_3{)}_1$ superlattice is a multiferroic with coexisting ferromagnetism, ferroelectricity, and Berry curvature dipole. Transfer of electronic charge from ${\mathrm{V}}^{4+}$ to ${\mathrm{Mn}}^{4+}$ is shown to drive (a) polar (${\mathrm{\Gamma }}_5^{-}$ symmetry) distort…

[Phys. Rev. B 113, 214114] Published Wed Jun 24, 2026

Structure-property relations of the recently discovered germanium allotrope $\mathit{oP}32$-Ge are examined using a variety of experimental high-pressure techniques and compared with the results of density functional theory (DFT) calculations. High-pressure single-crystal x-ray diffraction shows that the unit-…

[Phys. Rev. B 113, 224115] Published Tue Jun 23, 2026

As emerging ferroelectric (FE) materials, ultrathin two-dimensional (2D) sliding FEs without a phase-matching bottleneck usually exhibit pronounced second-harmonic generation (SHG) responses. Despite that the structural polarity of sliding FEs can be precisely detected via SHG characterizations, dis…

[Phys. Rev. B 113, 214111] Published Mon Jun 22, 2026