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'.
A modified Moss rule anchored to the optical absorption edge identifies (Hf,Zr)₂(S,Se)N₂ chalconitrides as ultra-high refractive index, UV-transparent materials surpassing TiO₂ and SiC.
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.
Synthesis and characterization of bulk type-II superconductivity in three new M Pb4-x Bix compounds (M=Au, Pd, Rh) with Tc of 4.9 K, 4.2 K and 3.4 K in the PtPb3Bi structure type.
INCARBench evaluates 19 LLMs on VASP INCAR configuration generation and repair, showing high semantic accuracy but lower scientific correctness especially for DFT+U, magnetism, and correlated materials.
Relativistic altermagnets exhibit mixed g-, d-, and p-wave spin-momentum locking with symmetry-protected nodal planes and accidental nodal surfaces depending on Néel vector orientation.
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.
First-principles calculations predict zero or negative linear compressibility in six MCN phases (M = Ag, Au, Cu) arising from a 'bamboo forest' geometry of rigid 1D chains with sparse packing.
A scalable coating-annealing process creates MoS3@Ni foam cathodes that deliver 1 A/cm² at 1.96 V for 1000 h in alkaline water electrolyzers, outperforming most prior MoSx systems.
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.
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.
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.
citing papers explorer
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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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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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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.