SLayerGen generates crystals invariant to any space or layer group via autoregressive lattice and Wyckoff sampling plus equivariant diffusion, achieving gains over bulk models on diperiodic materials after correcting a prior loss inconsistency for hexagonal groups.
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UNVERDICTED 7representative citing papers
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.
First-principles calculations show robust charge properties but tunable spin Berry curvature, spin Hall conductivity, and magnon excitations in strained CrSiSe3 monolayer under electric fields up to 0.3 V/Å.
Binding sfTA produces bilayer binding correlation energies closer to twist-averaged CCSD than standard sfTA by incorporating binding interactions into twist-angle selection.
Higher-energy excitation at the C-exciton resonance accelerates interlayer hole transfer in WS2-graphene by opening an additional efficient channel enabled by elevated carrier temperatures.
Quantification of vdW gap trade-offs in 2D transistors reveals scaling limits for insulators and contacts, with zipper-like interfaces proposed to remove the gap.
Exciton polaritons in microcavities form synthetic photonic crystals with engineered band structures and interactions for exploring many-body physics from mean-field to quantum regimes.
citing papers explorer
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SLayerGen: a Crystal Generative Model for all Space and Layer Groups
SLayerGen generates crystals invariant to any space or layer group via autoregressive lattice and Wyckoff sampling plus equivariant diffusion, achieving gains over bulk models on diperiodic materials after correcting a prior loss inconsistency for hexagonal groups.
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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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Spin Response Properties in Electronically Robust Ferromagnetic Strained $\text{CrSiSe}_3$ Monolayer under External Electric Fields
First-principles calculations show robust charge properties but tunable spin Berry curvature, spin Hall conductivity, and magnon excitations in strained CrSiSe3 monolayer under electric fields up to 0.3 V/Å.
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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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Influence of excitation energy on microscopic quantum pathways for ultrafast charge transfer in van der Waals heterostructures
Higher-energy excitation at the C-exciton resonance accelerates interlayer hole transfer in WS2-graphene by opening an additional efficient channel enabled by elevated carrier temperatures.
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Device-scaling constraints imposed by the van der Waals gap formed in two-dimensional materials
Quantification of vdW gap trade-offs in 2D transistors reveals scaling limits for insulators and contacts, with zipper-like interfaces proposed to remove the gap.
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Synthetic Polariton Matter in the solid state
Exciton polaritons in microcavities form synthetic photonic crystals with engineered band structures and interactions for exploring many-body physics from mean-field to quantum regimes.