Vitriflow is a new explicit calibration framework for melt-quench MD that produces statistically converged, screened amorphous ensembles demonstrated on a-SiO2, a-Si3N4 and a-Sm2O3.
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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.
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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.
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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Vitriflow: calibrated amorphous structure ensembles from melt-quench simulation
Vitriflow is a new explicit calibration framework for melt-quench MD that produces statistically converged, screened amorphous ensembles demonstrated on a-SiO2, a-Si3N4 and a-Sm2O3.
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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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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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A modified Moss rule highlights underexplored classes of high refractive index materials
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.
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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.