Superconductivity in high-pressure MnB4 is induced by altermagnetic spin fluctuations, yielding extended-s pairing symmetry.
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In top-contacted 2D semiconductors the measured Schottky barrier is a nonlocal edge response to nearby channel defects, producing metal-dependent SBH swings of hundreds of meV that match DFT and experimental spreads.
Coherent 5.4-meV phonons create Floquet sidebands on image-potential states of graphene/Ir(111), appearing as phase-locked picosecond quantum beats in time-resolved photoemission.
Zr2SN2 thin films are transparent across most of the visible range, show an average refractive index of 2.95, and exhibit degenerate n-type conductivity with carrier density above 10^20 cm-3 and mobility above 8 cm2 V-1 s-1.
Non-equilibrium growth kinetics produce anisotropic vanadium dopant distributions and associated localized tensile strain in WS2 monolayers.
A new polarizable QM/MM method for periodic systems uses SCME for water with multipoles up to hexadecapole and anisotropic polarizabilities, achieving full QM accuracy via careful near/far-field expansions and damping.
Nanopillar geometry activates otherwise suppressed optical transitions in SiC divacancy and NV centers by transforming the excitation polarization inside the sub-wavelength structure.
DFT survey of H, He, B, C, N, O, P, S at six CSL grain boundaries in ferritic iron finds B and C strengthen cohesion while He, O, S act as powerful decohesives, with public data release.
Thermally driven sliding in MoS2 moiré superlattices proceeds via domain-wall-mediated collective reconstruction with ultralow barrier rather than rigid translation, as shown by ML MD; 0.1% S vacancies induce pinning.
MD simulations with ML force fields reveal non-monotonic friction-load curves in MX2/metal heterostructures arising from coexistence of longitudinal, lateral-slip, and zig-zag sliding modes.
Fine-tuning ML interatomic potentials via a new LoRA-based Equitrain framework with minimal additional data improves phonon and thermal predictions over base and scratch-trained models in 53 systems.
First epitaxial Na2KSb films grown and their (111) surface electronic structure mapped via ARPES and DFT, showing termination-dependent states preserved after Cs/Sb activation.
Pressure increases the collinear AFM Neel temperature in NiBr2 to 100 K at 3 GPa while suppressing helimagnetic order above 0.8 GPa, with ab initio calculations attributing this to the second-nearest interlayer exchange j2'.
MLIP Studio unifies 60+ universal machine learning interatomic potentials in a free web platform for interactive atomistic simulations, benchmarking, and MLIP-accelerated DFT workflows.
Flat bands near the Fermi level observed in noncentrosymmetric type-II Weyl semimetal TaRhTe4 by ARPES, not predicted by DFT calculations.
First-principles calculations identify a novel band alignment at low Ge concentrations preventing 2DEG but allowing 2DHG at s-Si/SiGe interfaces, with confined states and anisotropic masses.
Orbital-optimized DFT with plane waves yields useful absorption intensities for single-configuration Rydberg states but fails for multi-configurational states, with median errors of ~29% vs ~189%.
Plane-wave orbital-optimized DFT gives reliable dipole moments for diffuse Rydberg states where atom-centered basis sets fail, and PBE0 is the best functional tested.
Interfacial energetics computed with machine-learned potentials explain why Mn addition switches grain-boundary precipitates in Cu-Ni-Si alloys from irregular Ni2Si to film-shaped Mn6Ni16Si7.
The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
A physics-informed autoencoder compresses 3D charge density into a 16x16x16x16 latent representation that, combined with MAGPIE descriptors, predicts bulk modulus, Young's modulus, shear modulus, formation energy, and Debye temperature with R2 values of 0.94, 0.88, 0.87, 0.96, and 0.89 on 6059 DFT-s
Nanostructure geometry on suspended van der Waals membranes provides deterministic control of multiaxial strain and bandgap profiles in 2D materials like Ga2Se2, with a two-component analytical model predicting shifts to within 12% error and extendable to other materials.
An agentic framework fusing large atomic and language models rediscovers 66 known superconductors and guides experimental verification of four new ones with transition temperatures from 2.5 K to 6.5 K.
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Superconductivity induced by altermagnetic spin fluctuations in high-pressure MnB$_4$
Superconductivity in high-pressure MnB4 is induced by altermagnetic spin fluctuations, yielding extended-s pairing symmetry.
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Nonlocal Electrostatic Origin of Schottky-Barrier Variability in 2D Contacts
In top-contacted 2D semiconductors the measured Schottky barrier is a nonlocal edge response to nearby channel defects, producing metal-dependent SBH swings of hundreds of meV that match DFT and experimental spreads.
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Phonon-driven Floquet-Bloch states probed by quantum beat spectroscopy
Coherent 5.4-meV phonons create Floquet sidebands on image-potential states of graphene/Ir(111), appearing as phase-locked picosecond quantum beats in time-resolved photoemission.
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A sulfonitride transparent conductive thin film with ultra-high refractive index
Zr2SN2 thin films are transparent across most of the visible range, show an average refractive index of 2.95, and exhibit degenerate n-type conductivity with carrier density above 10^20 cm-3 and mobility above 8 cm2 V-1 s-1.
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Anisotropic Dopant and Strain Architectures in WS$_2$ Nanocrystals Driven by Growth Kinetics
Non-equilibrium growth kinetics produce anisotropic vanadium dopant distributions and associated localized tensile strain in WS2 monolayers.
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Polarizable Embedding QM/MM for Periodic Systems
A new polarizable QM/MM method for periodic systems uses SCME for water with multipoles up to hexadecapole and anisotropic polarizabilities, achieving full QM accuracy via careful near/far-field expansions and damping.
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Seeing the forbidden: overcoming optical selection rules through nanophotonic integration
Nanopillar geometry activates otherwise suppressed optical transitions in SiC divacancy and NV centers by transforming the excitation polarization inside the sub-wavelength structure.
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Grain boundary segregation of light elements and their effects on cohesion in ferritic steels
DFT survey of H, He, B, C, N, O, P, S at six CSL grain boundaries in ferritic iron finds B and C strengthen cohesion while He, O, S act as powerful decohesives, with public data release.
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Domain-Wall-Mediated Ultralow-Barrier Sliding and Pinning in Ferroelectric Moir\'e Superlattices Revealed by Machine Learning
Thermally driven sliding in MoS2 moiré superlattices proceeds via domain-wall-mediated collective reconstruction with ultralow barrier rather than rigid translation, as shown by ML MD; 0.1% S vacancies induce pinning.
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Microscopic contributions to the deviation from Amontons friction law
MD simulations with ML force fields reveal non-monotonic friction-load curves in MX2/metal heterostructures arising from coexistence of longitudinal, lateral-slip, and zig-zag sliding modes.
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Parameter-Efficient Fine-Tuning of Machine-Learning Interatomic Potentials for Phonon and Thermal Properties
Fine-tuning ML interatomic potentials via a new LoRA-based Equitrain framework with minimal additional data improves phonon and thermal predictions over base and scratch-trained models in 53 systems.
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Revealing the (111) surface electronic structure of epitaxially grown Na$_2$KSb photocathode
First epitaxial Na2KSb films grown and their (111) surface electronic structure mapped via ARPES and DFT, showing termination-dependent states preserved after Cs/Sb activation.
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Opposite pressure effects on magnetic phase transitions in NiBr2
Pressure increases the collinear AFM Neel temperature in NiBr2 to 100 K at 3 GPa while suppressing helimagnetic order above 0.8 GPa, with ab initio calculations attributing this to the second-nearest interlayer exchange j2'.
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MLIP Studio: An Open Platform for Interactive Benchmarking and Atomistic Simulations Using Machine Learning Interatomic Potentials
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Observation of Flat Bands in Type-II Weyl Semimetal TaRhTe$_{4}$
Flat bands near the Fermi level observed in noncentrosymmetric type-II Weyl semimetal TaRhTe4 by ARPES, not predicted by DFT calculations.
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Properties of 2D Electron or Hole Gases at Tailored s-Si/SiGe Interfaces: A First-Principles Investigation
First-principles calculations identify a novel band alignment at low Ge concentrations preventing 2DEG but allowing 2DHG at s-Si/SiGe interfaces, with confined states and anisotropic masses.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Orbital-optimized DFT with plane waves yields useful absorption intensities for single-configuration Rydberg states but fails for multi-configurational states, with median errors of ~29% vs ~189%.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Plane-wave orbital-optimized DFT gives reliable dipole moments for diffuse Rydberg states where atom-centered basis sets fail, and PBE0 is the best functional tested.
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Precipitate phase selection and grain boundary morphology in Cu-Ni-Si-Mn alloys: A machine-learning interatomic potential study
Interfacial energetics computed with machine-learned potentials explain why Mn addition switches grain-boundary precipitates in Cu-Ni-Si alloys from irregular Ni2Si to film-shaped Mn6Ni16Si7.
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Chemical Origins of Non-Bonded Interactions Within and Between Solids
The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
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Physics Aware Representation Learning on Electronic Charge Density for Materials Property Prediction
A physics-informed autoencoder compresses 3D charge density into a 16x16x16x16 latent representation that, combined with MAGPIE descriptors, predicts bulk modulus, Young's modulus, shear modulus, formation energy, and Debye temperature with R2 values of 0.94, 0.88, 0.87, 0.96, and 0.89 on 6059 DFT-s
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Deterministic Realization of Complex Local Strain Fields and Bandgap Profiles in Two-Dimensional Materials
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pyzentropy: A Python package implementing recursive entropy for first-principles thermodynamics
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Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
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Temperature dependence of electronic conductivity from ab initio thermal simulation
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Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT
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Supercell formation in epitaxial rare-earth ditelluride thin films
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Toward Exascale AI for Science: A Scalable AI Skill for Autonomous Microkinetics Discovery
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Dimensional Confinement Driven Scattering Inversion in NaCrTe$_2$
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Scalable Conformal MoSx Catalyst for Efficient Hydrogen Evolution at Industrial-Level Current Density in Alkaline Electrolyzers
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Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature
DFT and atomistic spin dynamics calculations predict that 1T-CrSI, 1H-CrSeI, and 1H-CrSI Janus monolayers are ferromagnets with perpendicular magnetic anisotropy and Curie temperatures of 210-410 K.
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Room-Temperature Electric-Field Control of Anomalous Hall Effect in Py/BTO/LSMO Heterostructures
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Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber Zn$_3$P$_2$: Regulating $p$-type Conductivity through Growth and Annealing Conditions
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A Single Twist-Angle Selection Method for the Electronic Structure of Bilayer Materials
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Pressure-Tuned Competing Electronic States in Layered Tellurides
Pressure up to 15.6 GPa collapses the bandgap in 2H-MoTe2 into a semimetallic state, replacing variable-range hopping with weak localization and antilocalization while a phenomenological model unifies the magnetoresistance across regimes.
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Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4
DFT predicts phase transitions in BaSnF4 at 10 GPa and 32 GPa; the first is confirmed experimentally while the second is supported by indirect signatures.
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Stability and superstructural ordering of alkali-triel-pnictide clathrates A$_8$T$_{27}$Pn$_{19}$
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Rational Design Principles for Na- and Li-ion Carbon Anodes from Interlayer Spacing Control
DFT and cluster-expansion calculations identify 4.21 Å as the threshold above which Na intercalates readily in graphite-like carbon while Li capacity peaks narrowly near 3.75 Å with AA stacking preferred for both ions.
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Itinerant Ferromagnetism in p-doped Monolayers of MoS2
DFT plus Monte Carlo simulations predict itinerant ferromagnetism with Tc exceeding 160 K in p-doped MoS2 monolayers at 9% V concentration.
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Transition-Metal Tailored $Ga_{2}O_{2}$ Monolayer: From Room-Temperature Gas Sensing to Chemical Scavenging
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Ambient and Pressure Dependent Superconductivity with Hydrogen Storage Potential in Quaternary Hydride LiMgZr2H12: A Comprehensive First-principles Insights
First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.
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Hybrid functional calculation of electrical activity and complexing mechanism of Cu-related defects
HSE06 calculations of Cu defects in silicon propose a Cu_i4V complex to resolve discrepancies in the Cu_PL defect's transition levels and formation mechanism.
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Bulk-mediated interaction between impurities in 1D atomic chains
Electron-mediated interaction between two impurities in a 1D atomic chain changes sign and magnitude with adatom separation and system doping.
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First principle investigation of hydrogen behavior in M doped Cu$_2$O (M $=$ Na, Li and Ti)
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Orbital-optimized density functional calculations of excited electronic states: Recent advances and perspectives
Orbital-optimized DFT is surveyed as a variational, state-specific alternative to TDDFT for balanced treatment of diverse molecular electronic excitations.
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Nuclear electromagnetic moments by spin-precession methods
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