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Condensed Matter > Materials Science
Title: Ab initio tight-binding Models for Mono- and Bilayer Hexagonal Boron Nitride (h-BN)
(Submitted on 19 Apr 2024)
Abstract: We provide effective tight-binding models of monolayer and bilayer hexagonal boron nitride (h-BN) informed by ab initio density functional theory calculations within the local density approximation using maximally localized Wannier functions centered at the boron and nitrogen sites. An effective intra-layer tight-binding model with up to four distant hopping neighbors captures the band energies near the K-point and M-point in the Brillouin zone, including the indirect nature of the band gap for certain stackings. We then propose a two-center interlayer tight-binding model that can be used for any stacking in bilayer h-BN based on the relative distance between two atomic sites which can be used to model twisted h-BN structures.
Submission history
From: Srivani Javvaji [view email][v1] Fri, 19 Apr 2024 17:54:34 GMT (10959kb,D)
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