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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Non-equilibrium growth kinetics produce anisotropic vanadium dopant distributions and associated localized tensile strain in WS2 monolayers.
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.
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'.
Machine learning force field molecular dynamics simulations reveal anisotropic crystallization in Sb2S3 with [100] facet fastest growth and interface-controlled kinetics with activation energy 0.55-0.57 eV.
Monte-Carlo simulations with an ML potential demonstrate that coherency strain removes the Ag-Cu miscibility gap in Ag_xCu_{1-x}GaSe2, producing complete mixing.
TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.
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.
ATOM is a quasi-equivariant transformer neural operator pretrained on the TG80 dataset that achieves SOTA single-task MD performance and strong zero-shot generalization to unseen molecules and time horizons.
Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.
Binding sfTA produces bilayer binding correlation energies closer to twist-averaged CCSD than standard sfTA by incorporating binding interactions into twist-angle selection.
DFT calculations identify a HS-LS-LS ordered spin state in strained LaCoO3 that stabilizes ferromagnetism via dominant 90-degree superexchange while maintaining an insulating gap.
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.
Nitrogen-vacancy defect complexes in β-Ga₂O₃ form deep trapping centers that limit carrier transport and promote semi-insulating properties.
citing papers explorer
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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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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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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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Anisotropic Crystallization Kinetics and Interfacial Dynamics of Phase-Change Material Sb$_2$S$_3$ from Machine Learning Force Field Simulations
Machine learning force field molecular dynamics simulations reveal anisotropic crystallization in Sb2S3 with [100] facet fastest growth and interface-controlled kinetics with activation energy 0.55-0.57 eV.
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Chemo-mechanical coupling stabilizes mixed $\mathrm{Ag}_{x}\mathrm{Cu}_{1-x}\mathrm{GaSe}_{2}$ solar-cell absorbers: Insights from Monte-Carlo simulations assisted by ab initio informed machine-learning potentials
Monte-Carlo simulations with an ML potential demonstrate that coherency strain removes the Ag-Cu miscibility gap in Ag_xCu_{1-x}GaSe2, producing complete mixing.
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TSAgent: An Agentic Workflow for Autonomous Transition State Search
TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.
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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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ATOM: A Pretrained Neural Operator for Multitask Molecular Dynamics
ATOM is a quasi-equivariant transformer neural operator pretrained on the TG80 dataset that achieves SOTA single-task MD performance and strong zero-shot generalization to unseen molecules and time horizons.
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Spatial statistics for screening molecular structures
Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.
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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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Understanding insulating ferromagnetism in LaCoO3 films under tensile strain
DFT calculations identify a HS-LS-LS ordered spin state in strained LaCoO3 that stabilizes ferromagnetism via dominant 90-degree superexchange while maintaining an insulating gap.
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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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Vacancy-Enhanced $N-N$ Bonding and Deep Level Complex Defect Formation in $\beta-Ga_2O_3$
Nitrogen-vacancy defect complexes in β-Ga₂O₃ form deep trapping centers that limit carrier transport and promote semi-insulating properties.