Superconductivity in high-pressure MnB4 is induced by altermagnetic spin fluctuations, yielding extended-s pairing symmetry.
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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'.
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.
pyzentropy implements recursive entropy to compute total system entropy from first-principles supercell calculations, reproducing Invar behavior and experimental phase diagrams for Fe3Pt.
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
The TAHM method approximates temperature-dependent conductivity by thermally averaging the square of the density of states near the Fermi level obtained from ab initio MD simulations on five test systems.
COGITO creates accurate tight-binding models from DFT that match MLWF accuracy while keeping the orbitals chemically interpretable and projected onto atomic centers.
Epitaxial DyTe_{2-δ} films on MgO show a Te-deficiency supercell attributed via DFT to Fermi surface nesting that periodically occupies the Te square net and opens a gap.
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
Binding sfTA produces bilayer binding correlation energies closer to twist-averaged CCSD than standard sfTA by incorporating binding interactions into twist-angle selection.
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.
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.
citing papers explorer
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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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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.
-
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.
-
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'.
-
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.
-
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
-
Deterministic Realization of Complex Local Strain Fields and Bandgap Profiles in Two-Dimensional Materials
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.
-
Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery
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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pyzentropy: A Python package implementing recursive entropy for first-principles thermodynamics
pyzentropy implements recursive entropy to compute total system entropy from first-principles supercell calculations, reproducing Invar behavior and experimental phase diagrams for Fe3Pt.
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Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
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Temperature dependence of electronic conductivity from ab initio thermal simulation
The TAHM method approximates temperature-dependent conductivity by thermally averaging the square of the density of states near the Fermi level obtained from ab initio MD simulations on five test systems.
-
Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT
COGITO creates accurate tight-binding models from DFT that match MLWF accuracy while keeping the orbitals chemically interpretable and projected onto atomic centers.
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Supercell formation in epitaxial rare-earth ditelluride thin films
Epitaxial DyTe_{2-δ} films on MgO show a Te-deficiency supercell attributed via DFT to Fermi surface nesting that periodically occupies the Te square net and opens a gap.
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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
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
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A Single Twist-Angle Selection Method for the Electronic Structure of Bilayer Materials
Binding sfTA produces bilayer binding correlation energies closer to twist-averaged CCSD than standard sfTA by incorporating binding interactions into twist-angle selection.
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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$_{19}$
DFT calculations show guest atom ionization potential controls stability and rattler motion in A8T27Pn19 clathrates, spin-orbit coupling matters for heavy elements, and synthesis yields new compounds but misses the target phases.
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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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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)
DFT study finds interstitial hydrogen switches Na/Li/Ti-doped Cu2O to n-type conductivity, reduces band gap and raises optical transmittance.