SbTlO3 is a non-van der Waals 2D topological insulator with 229 meV SOC splitting and band inversion, verified by topological invariants and edge states; Pb substitution places the feature at the Fermi level.
Computational Materials Science 217, 111889 (2023)
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A pipeline samples site-disordered material configurations with 400 virtual cells when the supercell is large enough, improving computational feasibility over quasirandom or cluster expansion methods.
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Towards Non-van der Waals 2D Topological Insulators
SbTlO3 is a non-van der Waals 2D topological insulator with 229 meV SOC splitting and band inversion, verified by topological invariants and edge states; Pb substitution places the feature at the Fermi level.
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Virp: neural network-accelerated prediction of physical properties in site-disordered materials
A pipeline samples site-disordered material configurations with 400 virtual cells when the supercell is large enough, improving computational feasibility over quasirandom or cluster expansion methods.