Physical Review Materials

Article	Citations
Superconductivity in the Z2 kagome metal	326
Predicting plasticity in disordered solids from structural indicators	116
Phase diagram of infinite layer praseodymium nickelate Pr1−	113
Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling	96
Coherent phonon spectroscopy and interlayer modulation of charge density wave order in the kagome metal CsV	86
Fermi level tuning and double-dome superconductivity in the kagome metal CsV3	86
Ferroelectricity in boron-substituted aluminum nitride thin films	75
Estimating disorder and its adverse effects in semiconductor Majorana nanowires	51
First-principles theory of intrinsic spin and orbital Hall and Nernst effects in metallic monoatomic crystals	49
Native defects in antiferromagnetic topological insulator MnBi2	47
Nodeless kagome superconductivity in LaRu3Si	44
Deep dive into machine learning density functional theory for materials science and chemistry	41
Tuning structural and electronic properties of two-dimensional aluminum monochalcogenides: Prediction of Janus Al<	41
Highly sensitive spin-flop transition in antiferromagnetic van der Waals material MP	39
Built-in electric field and strain tunable valley-related multiple topological phase transitions in VSi<	39
Multistability of isolated and hydrogenated Ga–O divacancies in β−Ga	38
Doping-dependent character and possible magnetic ordering of NdNiO2	38
Performance comparison of r2SCAN and	38
Unconventional spin Hall effects in nonmagnetic solids	37
Screening two-dimensional materials with topological flat bands	35
Efficient parametrization of the atomic cluster expansion	34
Insights into oxygen vacancies from high-throughput first-principles calculations	33
Trilinear-coupling-driven ferroelectricity in HfO2	32
Extending Shannon's ionic radii database using machine learning	31
Activating electrocatalytic hydrogen evolution performance of two-dimensional MSi	31

Single crystal growth of superconducting UTe2 by molten salt flux method	31
Carbon trimer as a 2 eV single-photon emitter candidate in hexagonal boron nitride: A first-principles study	31
Strength of effective Coulomb interaction in two-dimensional transition-metal halides MX	31
Tailoring magnetism in self-intercalated Cr1+	30
All-electron periodic G0W0	30
Anisotropic magnetic property of single crystals RV	30
Valley relaxation of resident electrons and holes in a monolayer semiconductor: Dependence on carrier density and the role of substrate-induced disorder	30
CRYSPNet: Crystal structure predictions via neural networks	30
Coexistence of symmetry-enforced phononic Dirac nodal-line net and three-nodal surfaces phonons in solid-state materials: Theory and materials realization	30
Tuning of electronic structure, magnetic phase, and transition temperature in two-dimensional Cr-based Janus MXenes	29
Exploring diamondlike lattice thermal conductivity crystals via feature-based transfer learning	29
A room temperature polar magnetic metal	29
Structural evolution of the kagome superconductors AV3	29
Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations	29
Crystal growth and anisotropic magnetic properties of quasi-two-dimensional(Fe	28
Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W	27
Single pair of type-III Weyl points half-metals: BaNiIO6 as an exampl	27
Stability and residual stresses of sputtered wurtzite AlScN thin films	27
Parameter-free quantitative simulation of high-dose microstructure and hydrogen retention in ion-irradiated tungsten	27
Highly anisotropic magnetism in the vanadium-based kagome metal TbV6	27
Stability and bonding nature of clathrate H cages in a near-room-temperature superconductor LaH10<	27
Characterization of room-temperature in-plane magnetization in thin flakes of CrTe	27
Short-range order in face-centered cubic VCoNi alloys	26
Probing configurational disorder in ZnGeN2 using cluster-based Monte Carlo	26
Hexagonal-to-base-centered-orthorhombic 4Q charge density wave order in kag	26
Band structure of MoSTe Janus nanotubes	25
Application of machine learning potentials to predict grain boundary properties in fcc elemental metals	25
Electronic and magnetic properties of intermetallic kagome magnets RV	25
Intrinsic ferromagnetism and restrictive thermodynamic stability in MA2	25
High-temperature multigap superconductivity in two-dimensional metal borides	25
Transversal flexoelectric coefficient for nanostructures at finite deformations from first principles	25
α−β phase transition of zirconium predicted by on-the-fly machine-learned	25
Large topological Hall effect near room temperature in noncollinear ferromagnet LaMn	25
Anharmonic host-lattice dynamics enable fast ion conduction in superionic AgI	25
Atomistic modeling of Li- and post-Li-ion batteries	25
Effect of intrinsic point defects on the catalytic and electronic properties of Cu2	25
Phase competition and negative piezoelectricity in interlayer-sliding ferroelectric Zr	24
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models	24
Thermodynamics of carbon point defects in hexagonal boron nitride	24
Electron-phonon coupling superconductivity in two-dimensional orthorhombic M	24
Two-dimensional bipolar ferromagnetic semiconductors from layered antiferromagnets	24
Direct observation of local chemical ordering in a few nanometer range in CoCrNi medium-entropy alloy by atom probe tomography and its impact on mechanical properties	23
Phase transition and domain formation in ferroaxial crystals	23
Role of fluoride and fluorocarbons in enhanced stability and performance of halide perovskites for photovoltaics	23
Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: A many-body finite-size cluster approach	23
Role of disorder in the synthesis of metastable zinc zirconium nitrides	22
Tuning the flat bands of the kagome metal CoSn with Fe, In, or Ni doping	22
Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes	22
Tuning charge density wave order and superconductivity in the kagome metals KV3	22
Quantum anomalous Hall and valley quantum anomalous Hall effects in two-dimensional d0<	22

Finite-temperature materials modeling from the quantum nuclei to the hot electron regime	21
Selective area epitaxy of PbTe-Pb hybrid nanowires on a lattice-matched substrate	21
Correlations tune the electronic structure of pentalayer nickelates into the superconducting regime	21
Magnetoionic control of perpendicular exchange bias	21
Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides	21
Active terahertz spin state and optical chirality in liquid crystal chiral metasurface	21
Two-dimensional MSi2N	21
Active learning strategies for atomic cluster expansion models	20
Intrinsic defects in primary halide perovskites: A first-principles study of the thermodynamic trends	20
Rydberg excitons in synthetic cuprous oxide Cu2O<	20
Stabilization of the epitaxial rhombohedral ferroelectric phase in ZrO2 by	20
First-principles investigation of intrinsic point defects in perovskite CsSnBr3	20
Adsorption-controlled growth of MnTe(Bi2	20
Gate-tunable quantum anomalous Hall effects in MnBi2	20
Growth, characterization, and Chern insulator state in MnBi2	20
Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations	20
High-throughput crystal structure solution using prototypes	19
Machine learning for metallurgy III: A neural network potential for Al-Mg-Si	19
Material realization of double-Weyl phonons and phononic double-helicoid surface arcs with P2	19
Plasmon coupling in topological insulator multilayers	19
Symmetry-enforced topological band crossings in orthorhombic crystals: Classification and materials discovery	19
Optimally tuned starting point for single-shotGWcalculations of solids	19
Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential	19
Transition from metal to semiconductor by semi-hydrogenation of borophene	19
Coupling and decoupling of spin crossover and ferroelastic distortion: Unsymmetric hysteresis loop, phase diagram, and sequence of phases	18
Band gap, effective masses, and energy level alignment of 2D and 3D halide perovskites and heterostructures using DFT-1/2	18
Bridging particle deformability and collective response in soft solids	18
Polymorphic PtBi2 : Growth, structure, and superconducting properties	18
Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods	18
Insights into the atomic structure of the interface of ferroelectric Hf0.5	18
Development of a general-purpose machine-learning interatomic potential for aluminum by the physically informed neural network method	18
Electronic structure of a borophene layer in rare-earth aluminum/chromium boride and its hydrogenated derivative borophane	18
Ab initio screening of metallic MAX ceramics for advanced interconnect applications	18
Quasi-two-dimensional superconductivity in SnSe2<	18
Constructive and destructive interference of Kerker-type scattering in an ultrathin silicon Huygens metasurface	18
Ternary pentagonal BNSi monolayer: Two-dimensional structure with potentially high carrier mobility and strong excitonic effects for photocatalytic applications	18
Role of chemical disorder and local ordering on defect evolution in high-entropy alloys	18
Quantitative comparison of electrically induced spin and orbital polarizations in heavy-metal/ 3d	18
Hybrid nodal-ring phonons with hourglass dispersion in AgAlO2	18
Enhanced superconductivity in the Se-substituted 1T- PdTe2	17
Polar metals taxonomy for materials classification and discovery	17
Spin-flip-driven giant magnetotransport in A-type antiferromagnet NaCrTe2	17
Intrinsic spin Hall effect in topological insulators: A first-principles study	17
Imaging the spin chirality of ferrimagnetic Néel skyrmions stabilized on topological antiferromagnetic Mn	17
Cross-sectional scanning tunneling microscopy of InAs/GaAs(001) submonolayer quantum dots	17
Intersecting topological nodal ring and nodal wall states in superhard superconductor FeB4	17
Origin of the hump anomalies in the Hall resistance loops of ultrathin SrRuO3	17
Efficient strain-induced light emission in lonsdaleite germanium	17
Optical and magneto-optical properties of ferromagnetic monolayer CrBr3 : A	17
Topological surface states of MnBi2Te	17
Growth and stability of Pb intercalated phases under graphene on SiC	17
Transport spin polarization of noncollinear antiferromagnetic antiperovskites	16
Spirals and skyrmions in antiferromagnetic triangular lattices	16
Interfacial charge transfer and interaction in the MXene/Ti<	16
First-principles ionized-impurity scattering and charge transport in doped materials	16
Tuneable correlated disorder in alloys	16
Incommensurate magnetic orders and topological Hall effect in the square-net centrosymmetric EuGa	16
Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory	16
Unveiling the spin-to-charge current conversion signal in the topological insulator Bi2<	16
Penta carbides: Two-dimensional group-IV semiconductors containing C2	16
Efficient estimation of material property curves and surfaces via active learning	16
Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors	16
Structural, electronic, and magnetic properties of nearly ideal Jef	16
Valley-dependent properties in two-dimensional Cr2COF	16
Enhanced spin-polarization via partial Ge-dimerization as the driving force of the charge density wave in FeGe	16
Influence of the A-site cation on hysteresis and ion migration in lead-free perovskite single crystals	16
Observation of multiple nodal lines in SmSbTe	16
Quantum vibronic effects on the electronic properties of solid and molecular carbon	16
Solid state reduction of nickelate thin films	15
First-principles calculations of defects in metal halide perovskites: A performance comparison of density functionals	15
High-pressure Na3(	15
Improved empirical force field for multicomponent oxide glasses and crystals	15
Classification and materials realization of topologically robust nodal ring phonons	15
Metamagnetism of few-layer topological antiferromagnets	15
Complete phase diagram of Sr1–x	15
Electron-phonon coupling strength from ab initio frozen-phonon approach	15
Modeling the Ga/As binary system across temperatures and compositions from first principles	15
Flat bands, electron interactions, and magnetic order in magic-angle mono-trilayer graphene	15
Doping evolution of superconductivity, charge order, and band topology in hole-doped topological kagome superconductors Cs	15
Magnetocaloric properties and specifics of the hysteresis at the first-order metamagnetic transition in Ni-doped FeRh	15

Structural twinning-induced insulating phase in CrN (111) films	15
Epitaxial titanium nitride microwave resonators: Structural, chemical, electrical, and microwave properties	15
Radiative cooling for energy sustainability: Materials, systems, and applications	15
Tuning band alignment at a semiconductor-crystalline oxide heterojunction via electrostatic modulation of the interfacial dipole	15
Density functional modeling and total scattering analysis of the atomic structure of a quaternaryCaO−	15
Short-range order and phase stability of CrCoNi explored with machine learning potentials	15
Multiferroic properties of oxygen-functionalized magnetic i-MXene	15
Investigating the ranges of (meta)stable phase formation in (In	15
Microscopic origin of anomalous interlayer exciton transport in van der Waals heterostructures	15
Comparing simulated specific heat of liquid polymers and oligomers to experiments	15
Origin of mechanical and dielectric losses from two-level systems in amorphous silicon	15
Disorder effects of vacancies on the electronic transport properties of realistic topological insulator nanoribbons: The case of bismuthene	15
First-principles study on structural, vibrational, elastic, piezoelectric, and electronic properties of the Janus Bi	15
First-principles study on the electronic properties of GeC/BSe van der Waals heterostructure: A direct Z-scheme photocatalyst for overall water splitting	15
Nonuniversal structure of point defects in face-centered cubic metals	15
Atypical behavior of intrinsic defects and promising dopants in two-dimensional WS2	15
First- and second-order magnetic anisotropy and damping of europium iron garnet under high strain	14
Anti-Stokes photoluminescence from CsPbBr3 nanostructures embedded in a	14
Charge-spin interconversion in epitaxial Pt probed by spin-orbit torques in a magnetic insulator	14
Frustrated magnetism in fluoride and chalcogenide pyrochlore lattice materials	14
Geometric effects in the infinite-layer nickelates	14
Piezomagnetic properties in altermagnetic MnTe	14
Strain-induced topological phase transition and enhanced Curie temperature in MnBi2	14
Effects of high-order anharmonicity on anomalous lattice dynamics and thermal transport in fully filled skutterudite	14
Ultralow electron-surface scattering in nanoscale metals leveraging Fermi-surface anisotropy	14
On-the-fly machine learning potential accelerated accurate prediction of lattice thermal conductivity of metastable silicon crystals	14
Modeling high-entropy transition metal alloys with alchemical compression	14
Thickness dependence of phase stability in epitaxial (Hfx	14
Universal L−3 finite-size effects in	14
Origin of micrometer-scale propagation lengths of heat-carrying acoustic excitations in amorphous silicon	14
Importance of intersite Hubbard interactions in β−MnO<	14
Site-specific structure at multiple length scales in kagome quantum spin liquid candidates	14
Perfect in-plane CrI3 spin-valve driven by photogalvanic effect	14
Electron trapping in ferroelectric HfO2	14
Local rules for fabricating allosteric networks	14
Pressure-induced superconductivity in magnetic topological insulator candidate MnSb4	14
General-purpose neural network interatomic potential for theα-iron and hydrogen binary system: Toward atomic-scale	14
Determination of the optical bandgap of the Bernal and rhombohedral boron nitride polymorphs	14
B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys	14
Simple machine-learned interatomic potentials for complex alloys	14
Record-quality GaAs two-dimensional hole systems	14
Structure of disordered TiO2 phases from ab initio based deep neur	14
Sluggish diffusion in random equimolar FCC alloys	13
Regularly multiple double Dirac cones in photonic bands and topological transitions of all-dielectric photonic crystals	13
Li self-diffusion and ion conductivity in congruent LiNbO3 and	13
Dy adsorption on and intercalation under graphene on 6 H -SiC(0001) surface from first-principles calculations	13
Control of magnetic properties in ferrimagnetic GdFe and TbFe thin films by He+	13
Li interaction-induced phase transition from black to blue phosphorene	13
Interference effects in high-order harmonics from colloidal perovskite nanocrystals excited by an elliptically polarized laser	13
Efficient computational design of two-dimensional van der Waals heterostructures: Band alignment, lattice mismatch, and machine learning	13
Dynamic tensile mechanisms and constitutive relationship in CrFeNi medium entropy alloys at room and cryogenic temperatures	13
First-principles study of the T center in silicon	13
Comparative study of the structural and magnetic properties of Mn1<	13
Electronic structure of the high-mobility two-dimensional antiferromagnetic metal GdTe	13
Roles of electrons on the thermal transport of 2D metallic MXenes	13
Single-domain perpendicular magnetization induced by the coherent O 2p -Ru	13
Ferroelectricity in strained Hf2CF2	13
Phases and magnetism at microscale in compounds containing nominal Pb10	13
Unraveling the discontinuous plastic flow of a Co-Cr-Fe-Ni-Mo multiprincipal-element alloy at deep cryogenic temperatures	13
Onset of vacancy-mediated high activation energy leads to large ionic conductivity in two-dimensional layered Cs	13
Voltage-controlled magnetic anisotropy in antiferromagnetic MgO-capped MnPt films	13
Importance of nuclear quantum effects on the hydration of chloride ion	13
Giant doping response of magnetic anisotropy in MnTe	13
Ab initio study of Li-Mg-B superconductors	13
First-principles calculations on the spin anomalous Hall effect of ferromagnetic alloys	13
High-throughput determination of Hubbard U and Hund	13
Sign reversal of anomalous Hall conductivity and magnetoresistance in cubic noncollinear antiferromagnet Mn	13
Engineering nitrogen- and hydrogen-related defects in ZnO nanowires using thermal annealing	13
Spatial extent of the Dzyaloshinskii-Moriya interaction at metallic interfaces	13
Machine learning for metallurgy IV: A neural network potential for Al-Cu-Mg and Al-Cu-Mg-Zn	13
Discovering rare-earth-free magnetic materials through the development of a database	13
Designing multifunctional two-dimensional layered transition metal phosphorous chalcogenides	13
Unconventional Meissner screening induced by chiral molecules in a conventional superconductor	13
Monolayer 2D semiconducting tellurides for high-mobility electronics	13
Infrared dielectric functions and Brillouin zone center phonons of α−Ga	13
Evidence of nontrivial Berry phase and Kondo physics in SmBi	13
Ferrielectric-paraelectric phase transitions in layered CuInP2	13
Spatially correlated incommensurate lattice modulations in an atomically thin high-temperature Bi	13
Searching for cluster Lego blocks for three-dimensional and two-dimensional assemblies	13
Charge density wave and superconductivity in the kagome metal CsV3	13
Controllable synthesis and electronic structure characterization of multiple phases of iron telluride thin films	12
First-principles study of magnetic states and the anomalous Hall conductivity of MNb	12
Ferromagnetic MnBi4Te7	12
NbReSi: A noncentrosymetric superconductor with large upper critical field	12
Light and microwave driven spin pumping across FeGaB–BiSb interface	12
Screening-induced phase transitions in core-shell ferroic nanoparticles	12
Phase stability of ( Alx12
Hund's physics and the magnetic ground state ofCrOX12
Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi	12
Band gaps of halide perovskites from a Wannier-localized optimally tuned screened range-separated hybrid functional	12
Universal polarization energies for defects in monolayer, surface, and bulk hexagonal boron nitride: A finite-size fragments	12
High thermal conductivity and thermal boundary conductance of homoepitaxially grown gallium nitride (GaN) thin films	12
Unusual magnetic and transport properties in HoMn6Sn	12
Computational evaluation of ScB and TiB MBenes as promising anode materials for high-performance metal-ion batteries	12
Magnetism and site occupancy in epitaxial Y-rich yttrium iron garnet films	12