We present a comprehensive optical characterization of 200-nm-thick CrN(111) films grown simultaneously on ${\mathrm{Al}}_2{\mathrm{O}}_3\left(0001\right)$ and $\mathrm{AlN}\text{/}{\mathrm{Al}}_2{\mathrm{O}}_3\left(0001\right)$ using plasma-assisted molecular beam epitaxy. Spectroscopic ellipsometry, spanning the far-infrared to ultraviolet range ($0.04–5.5\mathrm{eV}$), is conducted at room tempe…

[Phys. Rev. Materials 10, 044602] Published Fri Apr 10, 2026

Ultrafast transmission electron microscopy, a powerful tool for visualizing ultrafast structural dynamics, is harnessed here to reveal the full-cycle reversible dynamics of five-fold twinned silver nanowires across picosecond to microsecond timescales. On the picosecond timescale, a two-step process was identified: a fast electron-phonon coupling step and a slower step ascribed to hot electron decay due to trap states. Anisotropic phonon-phonon interactions, arising from the one-dimensional structure of the silver nanowires, drive energy transfer from the radial to the axial direction on the nanosecond scale. The subsequent recovery of the lattice occurs on the microsecond scale. These findings pave the way for advanced ultrafast device applications.

[Phys. Rev. Materials 10, 046002] Published Fri Apr 10, 2026

The search for room-temperature ferromagnetic two-dimensional materials is crucial for the development of future functional spintronic devices. In this study, combining a global minimum search method of the free energy surfaces by the CALYPSO software, we have predicted a two-dimensional cobalt stru…

[Phys. Rev. Materials 10, 044002] Published Thu Apr 09, 2026

Machine learning potentials (MLPs) have been widely used in predicting the thermal transport properties of $\beta$-Ga${}_2$O${}_3$. However, there are few reports on MLPs specifically considering complex defects in $\beta$-Ga${}_2$O${}_3$. In this study, the authors trained a deep neural network MLP model to quantify how different intrinsic point defects suppress the thermal conductivity of $\beta$-Ga${}_2$O${}_3$. These results provide atomic-level insight into thermal transport in defective $\beta$-Ga${}_2$O${}_3$, offering guidance for thermal-management strategies and establishing a general workflow for investigating thermal physics in complex semiconductor materials.

[Phys. Rev. Materials 10, 044601] Published Thu Apr 09, 2026

We compute the thermodynamic phase diagram of 17 elemental metals with hexagonal-close-packed (hcp), face-centered-cubic (fcc), and body-centered-cubic (bcc) crystal structures using finite-temperature density functional theory. Helmholtz free-energy differences between competing hcp, fcc, and bcc p…

[Phys. Rev. Materials 10, 045001] Published Thu Apr 09, 2026

While intrinsic two-dimensional (2D) ferromagnetic (FM) materials hold great promise for spintronic applications, external control over both electrical and magnetic properties is crucial. Here, we demonstrate effective modulation of electronic and magnetic characteristics of ${\mathrm{Cr}}_2{\mathrm{Si}}_2{\mathrm{Te}}_6$ (CST) through …

[Phys. Rev. Materials 10, L041401] Published Thu Apr 09, 2026

Comprehensive study using DC transport, specific heat, magnetization, and two-coil mutual inductance measurements unveils an understanding of three temperature regimes in $\mathrm{Sm}{\mathrm{B}}_6$: (i) $T\ge T^{*}$ ($\sim 62\mathrm{K}$), (ii) $T_g (\sim 23\mathrm{K})\le T<T^{*}$, and (iii) $T<T_g$. Onset of Kondo breakdown below $T^{*}$ releases disorder-driven mag…

[Phys. Rev. Materials 10, L042001] Published Thu Apr 09, 2026

We investigate the effects of W incorporation into Cu-Zr thin film metallic glasses using molecular dynamics (MD) simulations combined with magnetron sputtering. All studies are carried out in the whole range of W concentrations (0 to 100 at.%) and the MD studies also in a wide range of incident ene…

[Phys. Rev. Materials 10, 043402] Published Wed Apr 08, 2026

Using molecular dynamics simulations, we show that a widely accepted theoretical prediction for glassy-polymeric strain-hardening moduli ($G_R\propto {\rho }_e$, where ${\rho }_e$ is the entanglement density) fails badly for semiflexible polymers. By postulating that the length, energy, and strain scales controlling $G_R$ are t…

[Phys. Rev. Materials 10, 045603] Published Wed Apr 08, 2026

Understanding the atomic evolution from cluster to nanocrystal has long been a challenge in nanoscience. Here, an accurate machine learning potential (MLP) of elemental Pd was developed. The large-scale capacity of this MLP affords long-time simulated annealing for a cross-scale study of Pd${}_n$ nanostructures ($n$=12 - 21856), revealing a continuous transition from discrete clusters to bulk-like nanocrystals and the critical size at which the transition occurs. This study paves the way for studies on other clusters.

[Phys. Rev. Materials 10, 046001] Published Wed Apr 08, 2026

Carbon exhibits both a layered ground-state structure that produces two-dimensional (2D) nanosheets and a nonlayered diamond structure created under high pressure conditions. Motivated by this metastability relationship, we revisit the ground state structure of metal dichalcogenides that are known t…

[Phys. Rev. Materials 10, 044001] Published Tue Apr 07, 2026

Intermetallic nuclear fuel materials, in particular the uranium alloyed with Zr, Mo, Nb, Ti, offer superior swelling, fabrication, and fuel-cladding chemical reaction properties, among others. However, similar to pure $\alpha$-uranium, the alloyed uranium compositions exhibit susceptibility to a charge-den…

[Phys. Rev. Materials 10, 045401] Published Tue Apr 07, 2026

Cerium diantimonide (${\mathrm{CeSb}}_2$) is a layered heavy-fermion Kondo lattice material that hosts complex magnetism and pressure-induced superconductivity. The interpretation of its in-plane anisotropy has remained unsettled due to structural twinning, which superimposes orthogonal magnetic responses. Here w…

[Phys. Rev. Materials 10, 044403] Published Mon Apr 06, 2026

In Dirac and Weyl semimetals with a flat band, the Seebeck coefficient ($S$) can be enhanced by the energy filtering effect in wave number space through electron-phonon interaction (EPI). Especially, topological B20-type semimetal thin films are promising materials because their Dirac or Weyl fermions…

[Phys. Rev. Materials 10, 043401] Published Fri Apr 03, 2026

Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham (KS) kinetic energy density with a dependence on the density gradient and Laplacian. In principle, that simplification should provide improved computational perf…

[Phys. Rev. Materials 10, 043801] Published Fri Apr 03, 2026

Using ab initio methodology, we reveal a strain‐mediated approach to precisely tune the magnetoelectric coupling and spin-driven emergent polarization of ${\mathrm{NiX}}_2$ (X = I, Br) monolayers. In the absence of strain, these systems spontaneously stabilize noncollinear spin states that break the inversion sym…

[Phys. Rev. Materials 10, 044402] Published Fri Apr 03, 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

Quantum size effect (QSE) on the electronic structures of nanoscale antiferromagnets with a monolayer (ML) thickness is of fundamental importance in antiferromagnetic (AFM) spintronics. Here, we have carried out systematic studies on the size-dependent unoccupied electronic states of ML Mn nanoislan…

[Phys. Rev. Materials 10, 044401] Published Thu Apr 02, 2026

We study the effect of the spatial distribution of active force dipoles on the folding pathways and mechanical stability of rigid-elastic networks using Langevin dynamics simulations. While it has been shown by D. Majumdar, et al. [J. Chem. Phys. 163, 114902 (2025)] that a sharp collapse transition…

[Phys. Rev. Materials 10, 045601] Published Thu Apr 02, 2026

Epitaxial thin films of the lamellar transition metal dichalcogenide ${\mathrm{NiTe}}_2$ have been grown by molecular beam epitaxy on GaAs(111)B substrates. Using in-plane grazing-incidence x-ray diffraction measurements, we show that two distinct epilayers form during growth: (1) an epitaxial interface contact l…

[Phys. Rev. Materials 10, 044201] Published Wed Apr 01, 2026

Two-dimensional (2D) iron trihalides $(\mathrm{Fe}{X}_3, X=\mathrm{F}, \mathrm{Cl}, \mathrm{Br}, \mathrm{I})$ are an emerging family of van der Waals magnets whose fundamental physical properties are not yet fully understood. In this work, we present a systematic first-principles study incorporating hybrid functional (HSE06) calculations and Hubbar…

[Phys. Rev. Materials 10, 034415] Published Tue Mar 31, 2026

Ferroelectric hafnia ($\mathrm{Hf}{\mathrm{O}}_2$) holds promise for next-generation memory and logic applications because of its CMOS compatibility. However, the high coercive field required for polarization switching in $\mathrm{Hf}{\mathrm{O}}_2$ remains a critical challenge for efficient device operations. Using first-principles calculation…

[Phys. Rev. Materials 10, 034416] Published Tue Mar 31, 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

Transition-metal dichalcogenides host a variety of charge-density-wave phases that couple lattice, charge, and correlation effects. In $1T\text{−}{\mathrm{TaS}}_2$, the commensurate and nearly commensurate states are well characterized, yet the transition near 350 K into the incommensurate phase has lacked direct moment…

[Phys. Rev. Materials 10, 034007] Published Mon Mar 30, 2026

Transition-metal dichalcogenides have attracted a great deal of attention in the context of two-dimensional materials because of their electronic properties, derived from their layered crystal structures, as well as their exfoliability. Surprisingly, the combination of high pressure and high tempera…

[Phys. Rev. Materials 10, 034008] Published Mon Mar 30, 2026

We report experimental and theoretical investigations on the quaternary Heusler alloy CoRuTiGe, synthesized using the arc melting technique. Crystal structure analysis reveals a tetragonal structure at room temperature. Magnetization measurements as a function of temperature and magnetic field indic…

[Phys. Rev. Materials 10, 034413] Published Thu Mar 26, 2026

Exchange stiffness is a fundamental micromagnetic parameter, yet its value in hard ferrites has remained uncertain due to the limitations of traditional thin-film spin-wave experiments. In this work, the authors utilize tilt-scan-averaged differential phase-contrast STEM to directly measure ${180}^{\circ }$ domain-wall widths in Sr-based and Ca-La-Co-based M-type ferrites. By combining these real-space measurements with bulk anisotropy constants, the authors quantify local exchange stiffness with high precision. This approach reveals that variations in domain-wall width are driven by magnetocrystalline anisotropy rather than changes in exchange stiffness, providing a powerful new tool for mapping magnetic properties at the nanoscale within complex microstructures.

[Phys. Rev. Materials 10, 034414] Published Thu Mar 26, 2026

In typical rare-earth lanthanide compounds, the localized $4f$ electrons have a weak effect on the electrical conduction, limiting their influence on the Berry curvature and, hence, the intrinsic anomalous Hall effect. A comprehensive study of the magnetic, thermodynamic, and transport properties of s…

[Phys. Rev. Materials 10, L031202] Published Thu Mar 26, 2026

Using first-principles calculations, we study the electronic structure of an unexplored Zintl compound, KCdBi. Our calculations establish KCdBi to be a rare example of a strong $Z_2$ topological semimetal. The compound is found to be cleavable with a small cleavage energy ($\sim 0.2\mathrm{J}/{\mathrm{m}}^2$). The nanostructured…

[Phys. Rev. Materials 10, 034202] Published Tue Mar 24, 2026

A widely used thermoplastic, poly(ethylene terephthalate) (PET), faces increasing environmental and regulatory pressure, motivating the search for viable alternatives. Here, the authors present an AI-driven polymer design pipeline implemented using the PolymRize. The framework combines virtual forward synthesis with machine learning to generate PET-replacement copolymers. Inspired by the esterification route of PET synthesis, more than 12,000 candidate polymers were systematically constructed from TSCA-listed monomers. ML models predicted glass transition temperature, bandgap, and crystallization tendency to enable multi-objective screening. The approach rediscovered known PET alternatives and identified previously unknown candidates, several of which were synthesized and experimentally validated.

[Phys. Rev. Materials 10, 033806] Published Mon Mar 23, 2026

Two-dimensional (2D) magnetic materials have attracted significant attention due to their unique properties and potential applications in spintronics. Using first-principles calculations and group theory analysis, we propose a novel two-dimensional chiral magnetic semiconductor ${\mathrm{FeZrCl}}_6$. The monolaye…

[Phys. Rev. Materials 10, 034005] Published Mon Mar 23, 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

Heterostructures that involve contacting magnetic and dielectric layers may possess a voltage-controlled magnetic anisotropy (VCMA) of interfacial origin. In such heterostructures, spin dynamics can be excited by an electric field created in the dielectric layer, which provides an opportunity for th…

[Phys. Rev. Materials 10, 034411] Published Mon Mar 23, 2026

First-order magnetoelastic transitions usually involve mechanisms unique to each family of materials. For ${\left(\mathrm{Mn},\mathrm{Fe}\right)}_2\left(\mathrm{P},\mathrm{Si}\right)$ compounds, it is generally predicted that the unit cell distortion occurring at the ferromagnetic transition leads to a strong electronic reconstruction of the Fe $d$ states accompa…

[Phys. Rev. Materials 10, 034412] Published Mon Mar 23, 2026

Topological effects arising from the Berry curvature lead to intriguing transport signatures in quantum materials. Two such phenomena are the chiral anomaly and nonlinear Hall effect (NLHE). A unified description of these transport regimes requires a quantitative treatment of both band topology and …

[Phys. Rev. Materials 10, L031201] Published Mon Mar 23, 2026

The accuracy of microstructure-based modeling in predicting the mechanical response of particle reinforced aluminum matrix (${\mathrm{SiC}}_{\mathrm{p}}$/Al) composites is primarily determined by the validation of material constitutive parameters. Therefore, the constitutive parameter calibration process and synergistic mec…

[Phys. Rev. Materials 10, 033608] Published Fri Mar 20, 2026

Macroscopic dynamical descriptions are essential for understanding and controlling complex material behavior, yet deriving them from microscopic simulations remains computationally prohibitive for spatially extended stochastic systems. To address this challenge, the authors propose a machine-learning framework that learns large-scale macroscopic dynamics using only small-system simulations. The method uses a partial evolution scheme to generate training data within local patches, a tailored loss to learn the macroscopic dynamics, and a hierarchical upsampling strategy to efficiently construct large-system configurations. Across stochastic PDEs, lattice spin models, and an NbMoTa alloy system, the framework demonstrates high accuracy, robustness, and computational efficiency.

[Phys. Rev. Materials 10, 033805] Published Fri Mar 20, 2026

Since the advent of scanning probe microscopy, elemental- and chemical discrimination on heterogeneous surfaces has been a major challenge. This is mainly due to complex contrast mechanisms, which require considerable indirect structural assumptions of tip and surface and related extensive theoretic…

[Phys. Rev. Materials 10, 033804] Published Thu Mar 19, 2026

We develop a conserving Keldysh field theory for a moving dislocation represented by a discrete Kanzaki force and coupled to electronic and phononic baths. Within this framework the configurational electron wind force and the electronic drag emerge as the odd and even components of a single retarded…

[Phys. Rev. Materials 10, 033803] Published Wed Mar 18, 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

The layered rare-earth diantimonides, $R{\mathrm{Sb}}_2$, ($R$ = lanthanide element) composed of Sb square-net sheets exhibit diverse structural phases with distinct stacking configurations which can be tuned by the growth temperature, stoichiometry, and pressure. The recent discovery by Llanos et al. [Nano Lett. 2…

[Phys. Rev. Materials 10, 033401] Published Tue Mar 17, 2026

Electron-irradiation induced creep rates in amorphous alloys, a-${\mathrm{SiO}}_2, {\mathrm{Fe}}_{79}{\mathrm{B}}_{16}{\mathrm{Si}}_5, {\mathrm{Cu}}_{60}{\mathrm{Ta}}_{40}$, and ${\mathrm{Cu}}_{50}{\mathrm{Ti}}_{50}$, were measured at room temperature using a miniaturized beam-bending apparatus within a transmission electron microscope operated at 200 keV. The creep rates of these amorphous samples increased …

[Phys. Rev. Materials 10, 033607] Published Tue Mar 17, 2026

Defect engineering and functionalization enable the precise modulation of a material's local reactivity, electronic doping, and optical response. Motivated by its promising optical and excitonic characteristics, we show that the electronic properties of the 2H-phase ${\mathrm{TiBr}}_2$ monolayer can be effectivel…

[Phys. Rev. Materials 10, 034004] Published Tue Mar 17, 2026

Lattice vacancy migration barriers in ferromagnetic ${\mathrm{Fe}}_x{\mathrm{Ni}}_{1-x}$ alloys ($0.4\le x\le 0.6$) are accurately quantified within the framework of ab initio electronic structure calculations using the nudged elastic band (NEB) method. Both the atomically disordered (A1) fcc phase, as well as the atomically ordered, …

[Phys. Rev. Materials 10, 034410] Published Tue Mar 17, 2026

Harnessing nonlinear interactions between phonon modes in condensed matter presents a powerful avenue for tailoring material properties for innovative applications in future information devices. Here we report a study of nonlinear coupling between infrared (IR) active and Raman-active phonon modes i…

[Phys. Rev. Materials 10, 034408] Published Mon Mar 16, 2026

Machine-learned force fields (MLFFs) can bring first-principles accuracy to finite-temperature molecular dynamics for materials simulations. Here, the authors use MLFFs, trained on-the-fly using only ground-state structures, to predict phase transitions in the prototypical ferroelectrics BaTiO${}_3$, PbTiO${}_3$, LiNbO${}_3$, and BiFeO${}_3$. Order parameter discontinuities, mixed order–disorder and displacive character, and space groups are correctly predicted, while exact transition temperatures are functional-dependent. This demonstrates both the promise and current limitations of MLFFs for simulating the thermal evolution of materials, where long-range electrostatic interactions and collective lattice instabilities are imperative to the physics and phase transitions. Ferroelectrics thus constitute a stringent testbed for MLFFs.

[Phys. Rev. Materials 10, 034409] Published Mon Mar 16, 2026

The native surface oxide of plutonium plays a critical role in ensuring the stability and safe storage of the underlying metal; consequently, understanding the role of defects and impurities in determining the properties of the oxide layer is critical. Here, we use hybrid density-functional theory c…

[Phys. Rev. Materials 10, 034601] Published Mon Mar 16, 2026

In this work, we simulate the spectral emissivity of various stoichiometric crystal phases of ${\mathrm{Mo}}_x{\mathrm{Si}}_y$ compounds using density functional perturbation theory. The dielectric function, including electronic and ionic contributions, is calculated for each phase. We use the bulk properties obtained to sim…

[Phys. Rev. Materials 10, 036002] Published Mon Mar 16, 2026

We present an in-depth study of electronic transport in atomic-sized gold contacts using Break-Junction (BJ) techniques under cryogenic and ambient conditions. Our experimental results, supported by classical molecular dynamics (CMD) simulations and ab initio calculations, provide compelling evidenc…

[Phys. Rev. Materials 10, 036003] Published Mon Mar 16, 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

Accurately predicting the crack behavior of magnesium-lithium (Mg-Li) alloys through atomic-scale simulations is essential for understanding crack-defect interactions and designing high-plasticity alloys. However, existing molecular dynamics potentials for Mg-Li alloys are inadequate for reliably mo…

[Phys. Rev. Materials 10, 033606] Published Thu Mar 12, 2026

We present a study of low-temperature electric and thermal transport in ${\mathrm{RuO}}_2$, a metallic oxide which has attracted much recent attention. Careful scrutiny of electric resistivity reveals a quadratic temperature dependence below $\sim 20$ K undetected in previous studies of electronic transport in this mat…

[Phys. Rev. Materials 10, 035002] Published Thu Mar 12, 2026

Bulk boron phases are typically insulating due to sufficiently localized valence electrons, so that stable metallic boron phases at ambient conditions are rare. This situation is further exacerbated by the limited understanding of mechanism governing electronic properties of boron phases. Here, we r…

[Phys. Rev. Materials 10, 033605] Published Wed Mar 11, 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

We report the development of ferromagnetic nematic colloids using a two-step protocol tailored for investigating emergent magnetoelastic phenomena. First, we prepared a ferromagnetic nematic liquid crystal by dispersing well-defined magnetic nanoparticles into a conventional nematic host, ensuring m…

[Phys. Rev. Materials 10, 034407] Published Tue Mar 10, 2026

Understanding polaron mobility in transition metal oxides is essential for advancing materials in proton-based electrochemical random access memory (ECRAM) neuromorphic devices. Using first-principles calculations, the authors quantify how protons affect polaron migration barriers in promising ECRAM channel materials WO${}_3$, V${}_2$O${}_5$, and MoO${}_3$. Beyond electrostatic attraction, which promotes proton-polaron pairing and increases migration barriers, protons also influence polaron transport directionality. By forming hydrogen bonds that distort metal-oxygen-metal linkages, they affect orbital overlap between metal sites and modulate migration barriers along these pathways. These results highlight a nontrivial role of protons in polaron transport and provide guidance for designing energy-efficient electrochemical devices.

[Phys. Rev. Materials 10, 035402] Published Mon Mar 09, 2026

While ultrasonication is a well established method to disperse nanorods, insufficient attention has been given to the impact of the particle mass fraction $W_s$ at which sonication takes place. Its importance goes far beyond viscosity tuning, since a dilute isotropic nanorod suspension transitions to a…

[Phys. Rev. Materials 10, 035603] Published Mon Mar 09, 2026

Here, we propose a comprehensive first-principles atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface absolute energies, as determined by density functional theor…

[Phys. Rev. Materials 10, L030401] Published Mon Mar 09, 2026

We propose and theoretically demonstrate a platform for realizing both the axion insulator and quantum anomalous Hall (QAH) phases. This platform is a ${\mathrm{Bi}}_2{\mathrm{Se}}_3$-based topological insulator film that is confined between two out-of-plane magnetized films of ${\mathrm{MnBi}}_2{\mathrm{Se}}_4$ and ${\mathrm{CrBi}}_2{\mathrm{Se}}_4$. Our first-principles cal…

[Phys. Rev. Materials 10, 034201] Published Fri Mar 06, 2026

We report the anisotropic magnetization and the anomalous Hall effect (AHE) in single-crystalline ${\mathrm{AlFe}}_2{\mathrm{B}}_2$, which undergoes a ferromagnetic (FM) transition at 275 K. The intrinsic mechanism is essential for the AHE in the FM state, resulting in a significant anomalous Hall conductivity of over 200 ${\mathrm{\Omega }}^{-\mathrm{\dots }}$

[Phys. Rev. Materials 10, 034406] Published Fri Mar 06, 2026

The role of environmental water in graphite lubrication has generated conflicting observations and considerable confusion. Early hypotheses suggested water intercalation between graphene layers, but x-ray diffraction studies revealed no change in interlayer spacing with changing humidity. Conversely…

[Phys. Rev. Materials 10, 034002] Published Thu Mar 05, 2026

The efficacy of single-site defect engineering in graphitic carbon nitride ($\mathrm{g}-{\mathrm{C}}_3{\mathrm{N}}_4$) is often compromised by the inevitable creation of charge recombination centers. To overcome this limitation, we propose a synergistic dual-site defect strategy and develop a high-pressure and high-temperature (HPHT)…

[Phys. Rev. Materials 10, 035401] Published Thu Mar 05, 2026

Borophene, a unique two-dimensional boron-based material with a graphenelike structure, has attracted growing interest due to its special configurations and remarkable physical and chemical properties. This study focuses on four different borophene phases: $\alpha , \beta 12, \gamma 3$, and trigonal, and systematicall…

[Phys. Rev. Materials 10, 035801] Published Thu Mar 05, 2026

A quantitative measure of symmetry breaking is introduced that allows the quantification of which symmetries are most strongly broken due to the introduction of some kind of defect in a perfect structure. The method uses a statistical approach based on the Jensen-Shannon divergence. The measure is c…

[Phys. Rev. Materials 10, 033801] Published Tue Mar 03, 2026

Field evaporation in atom probe tomography (APT) includes known processes related to surface migration of atoms, such as the so-called roll-up mechanism. They lead to trajectory aberrations and artifacts on the detector. These processes are usually neglected in simulations. The inclusion of such pro…

[Phys. Rev. Materials 10, 033802] Published Tue Mar 03, 2026

High power consumption, leakage currents, and fatigue in conventional electrical switches motivate the development of alternative switching paradigms for low-power and high-contrast signal control. In this study, a twisted bilayer SnTe switching architecture based on interlayer-twist-induced polariz…

[Phys. Rev. Materials 10, 034001] Published Tue Mar 03, 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

We report on the epitaxial growth of nm-thick films of bismuth-substituted yttrium iron garnet (BiYIG) by high-temperature off-axis radio-frequency magnetron sputtering. We demonstrate accurate control of the magnetic properties by tuning of the sputtering parameters and epitaxial strain on various …

[Phys. Rev. Materials 10, 034404] Published Tue Mar 03, 2026

We report a method to grow B20 MnGe thin films using molecular-beam epitaxy, which employs an ultrathin CrSi template layer on Si(111). This layer is expected to be nonmagnetic, in contrast to MnSi and FeGe buffer layers that have been used previously. This template layer permits an investigation of…

[Phys. Rev. Materials 10, 034405] Published Tue Mar 03, 2026

Strontium iron oxide undergoes a voltage-driven topotactic phase transition between an insulating brownmillerite (BM) and a conductive perovskite (PV) structure. Understanding this redox-based transition requires, first, a detailed characterization of and, second, a detailed description of field-dri…

[Phys. Rev. Materials 10, 035001] Published Tue Mar 03, 2026

Brittle or ductile failure of materials is typically governed by a competition between crack propagation and plastic deformation. For ductile crystals like aluminum, this framework shows that brittle fracture does not occur, regardless of preexisting cracks. However, it does not account for environm…

[Phys. Rev. Materials 10, 033601] Published Mon Mar 02, 2026

This research establishes a systematic, high-throughput computational framework for designing radiation-resistant, dilute ternary copper-based alloys by addition of solutes that bind to vacancies and reduce their mobility, thus promoting interstitial-vacancy recombination. The first challenge in dev…

[Phys. Rev. Materials 10, 033602] Published Mon Mar 02, 2026

The stability of Fe-Si compounds under extreme pressure is critical for understanding the composition and evolution of Earth's core and terrestrial planetary interiors. Using first-principles calculations and adaptive genetic algorithm crystal structure prediction method, we systematically investiga…

[Phys. Rev. Materials 10, 033603] Published Mon Mar 02, 2026

$\mathrm{HfZr}{\mathrm{O}}_2$(HZO) is a promising ferroelectric material compatible with CMOS technology, retaining functionality at nanometer-scale thicknesses. Its ferroelectricity arises from metastable polar phases—orthorhombic ($Pca{2}_1$) and rhombohedral (R3m)–coexisting with the thermodynamically stable, non-polar mono…

[Phys. Rev. Materials 10, 034401] Published Mon Mar 02, 2026

Skyrmion lattices, composed of densely packed ferromagnetic skyrmions, possess unique topological domain structures and can be tuned by external factors like force, magnetic fields, and temperature, making them promising for next-generation spintronic devices. Similar to atomic crystals, lattice def…

[Phys. Rev. Materials 10, 034402] Published Mon Mar 02, 2026

While the short-range order structure and properties of phosphate-based glasses have been extensively studied, limited studies have focused on their medium-range order (MRO) structure, including the structural origin of the first sharp diffraction peak (FSDP) in the structure factor. In this work we…

[Phys. Rev. Materials 10, 035601] Published Mon Mar 02, 2026

Data-driven models can accurately describe and predict the dynamical properties of glass-forming liquids from structural data. Accurate predictions, however, do not guarantee an understanding of the underlying physical phenomena and the key factors that control them. In this paper, we illustrate the…

[Phys. Rev. Materials 10, 035602] Published Mon Mar 02, 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

We investigated the local Co $3d$ electronic structure of ${\mathrm{Na}}_2\mathrm{BaCo}$$({\mathrm{PO}}_4{)}_2$ using polarization-dependent x-ray absorption spectroscopy (XAS) in combination with full multiplet cluster calculations. We employed the line-fitting inverse partial fluorescence yield (IPFY) technique to obtain accurate XAS spec…

[Phys. Rev. Materials 10, 025004] Published Thu Feb 26, 2026

The shock loading responses of Sn have attracted significant interest. Although atomistic simulations have been useful for uncovering nano-scale mechanisms behind experimental observations, exiting potentials of Sn lack sufficient accuracy especially for predicting its complex high-pressure phase transitions. To overcome this challenge, the authors construct DP-SCAN-S, an machine learning potential trained on comprehensive DFT data spanning an extensive thermodynamic range from 0–100 GPa pressure and 0–5000 K temperature. It accurately reproduces DFT-derived basic properties, experimental melting curves, solid-solid phase boundaries, and shock Hugoniot results. This demonstrates the model’s potential to bridge ab initio precision with large-scale dynamic simulations.

[Phys. Rev. Materials 10, 023605] Published Wed Feb 25, 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

We report bulk magnetic properties of ytterbium tantalate in its monoclinic fergusonite modification, $M\text{−}{\mathrm{YbTaO}}_4$. The spin-$\frac{1}{2} {\mathrm{Yb}}^{3+}$ ions in this phase are arranged on a geometrically frustrated “stretched diamond” lattice. $M\text{−}{\mathrm{YbTaO}}_4$ cannot be prepared at ambient pressure and was instead prepared in a be…

[Phys. Rev. Materials 10, 024411] Published Wed Feb 25, 2026

Dislocation motion—the atomic-scale mechanism of crystal plasticity—governs the strength and ductility of materials. In functional materials, external stimuli beyond mechanical stress can also affect dislocation glide. In the wide band-gap semiconductor ZnS, optical illumination suppresses plasticit…

[Phys. Rev. Materials 10, 025003] 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

Two-dimensional (2D) chiral halide perovskites have emerged as promising platforms for light emission, yet the microscopic origin of their broadband photoluminescence remains unresolved. Here, we reveal a mechanism whereby molecular chirality induces structural asymmetry in the inorganic lattice, gi…

[Phys. Rev. Materials 10, 024608] Published Tue Feb 24, 2026

The rare-earth nitrides are ferromagnetic semiconductors whose electronic properties can be tuned by nitrogen vacancy doping, while magnetic properties are selectable by the choice of lanthanide cation. Here, we demonstrate continuous control of the exchange energy in epitaxial thin films of ${\mathrm{Gd}}_x{\mathrm{Lu}}_{1-\dots }$

[Phys. Rev. Materials 10, 026201] Published Tue Feb 24, 2026

We study stacking fault (SF) formation in compressed Cu thin films using harmonic transition state theory (HTST), harmonic variational transition state theory (HVTST), and molecular dynamics (MD). Motivated by prior simulations showing extremely large transition rates, we quantify the temperature, s…

[Phys. Rev. Materials 10, 023603] Published Mon Feb 23, 2026

This study presents and tests several approaches for predicting fatigue failure in metals using acoustic emission data analysis. We demonstrate that conventional single-valued AE features (event rate, amplitude, power-law exponents) fail to correlate with fatigue damage progression in selective lase…

[Phys. Rev. Materials 10, 023802] Published Mon Feb 23, 2026

The magnetic damping of ${\mathrm{Ni}}_{80}{\mathrm{Fe}}_{20}$ [Permalloy (Py)] thin films is studied via temperature- and frequency-dependent ferromagnetic resonance (FMR) as a function of the Py layer thickness for two different thickness series, Al/Py/sapphire and Al/Py/Al/sapphire, respectively. Additional magnetic and struc…

[Phys. Rev. Materials 10, 024409] Published Mon Feb 23, 2026

Here, first-principles calculations help us understand solid-state electrolytes within the framework of point defects, considering Schottky, cation, and anion Frenkel defects, Li as interstitial defects, Li deficiencies as vacancies, and isovalent/anisovalent substitutional defects by anions. The de…

[Phys. Rev. Materials 10, 025404] Published Mon Feb 23, 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

In this work, we determine the dielectric function of ScN in a spectral range from 0.9 to $6.4\mathrm{eV}$ by spectroscopic ellipsometry from nondegenerate doped, bulk-like samples. Several models are applied to the obtained dielectric functions yielding the main critical-point transition energies. These resul…

[Phys. Rev. Materials 10, 024607] Published Thu Feb 19, 2026

We present a comprehensive study of the magnetic structure evolution, employing bulk magnetization and neutron powder diffraction (NPD) measurements down to 3.5 K, across the spin reorientation transition in orthorhombic (Pnma) ${\mathrm{TmCrO}}_3$. Magnetic susceptibility reveals canted antiferromagnetic (CAFM) …

[Phys. Rev. Materials 10, 024406] Published Tue Feb 17, 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

The fabrication of perovskite oxide free-standing films (membranes) by lift-off methods using water-soluble sacrificial layers such as ${\mathrm{Sr}}_3{\mathrm{Al}}_2{\mathrm{O}}_6$ is appealing because of the new possibilities that these membranes present over conventional epitaxial films. However, little is known about how the fabrica…

[Phys. Rev. Materials 10, 024408] Published Tue Feb 17, 2026

Indium phosphide (InP) is a promising photocatalyst, yet its performance is often limited by fast carrier recombination and inefficient charge transport. Deng \emph{et al}. use scanning ultrafast electron microscopy (SUEM) to directly visualize photoexcited carrier dynamics on femtosecond-nanometer scales at the InP surface decorated with silver nanoparticles. SUEM reveals that Ag nanoparticles remarkably enhance light absorption via localized surface plasmon resonance, leading to stronger charge separation, suppressed recombination, and a pronounced early-time boost in lateral carrier transport. In contrast, a continuous Ag film improves separation through a Schottky junction but shows limited diffusion, underscoring the unique role of plasmonic nanoparticles.

[Phys. Rev. Materials 10, 024606] 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

Thermoelectric materials can directly convert heat into electricity, offering exciting possibilities for energy harvesting and cooling technologies. In this review, the authors explore how two-dimensional (2D) materials are opening new avenues for high-efficiency thermoelectrics. They discuss recent advances based on nanostructuring, strain engineering, defects, doping, and surface functionalization that significantly enhance thermoelectric performance. Strategies that exploit unique electronic properties together with intrinsically low thermal conductivity are also covered. They conclude by highlighting emerging 2D materials with exceptional potential for next-generation thermoelectric devices. This work offers a comprehensive reference for researchers seeking to optimize thermoelectric performance in low-dimensional systems.

[Phys. Rev. Materials 10, 020301] Published Thu Feb 12, 2026

In this study, we unveil the remarkable tunability of electronic and magnetic properties in $\mathrm{NbO}{\mathrm{Cl}}_2$ nanoribbons through precise control of edge chemistry, structural reconstruction, and chemical passivation. By investigating nanoribbons oriented along both $x$ and $y$ directions, we reveal how subtle var…

[Phys. Rev. Materials 10, 024003] Published Thu Feb 12, 2026