Ab initiotight-binding Hamiltonian for transition metal dichalcogenides

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Ab initiotight-binding Hamiltonian for transition metal dichalcogenides

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Title: Ab initiotight-binding Hamiltonian for transition metal dichalcogenides
Author: Fang, Shiang; Kuate Defo, Rodrick; Shirodkar, Sharmila N.; Lieu, Simon; Tritsaris, Georgios; Kaxiras, Efthimios

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Citation: Fang, Shiang, Rodrick Kuate Defo, Sharmila N. Shirodkar, Simon Lieu, Georgios A. Tritsaris, and Efthimios Kaxiras. 2015. “Ab Initiotight-Binding Hamiltonian for Transition Metal Dichalcogenides.” Physical Review B 92 (20) (November 5). doi:10.1103/physrevb.92.205108.
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Abstract: We present an accurate ab initio tight-binding Hamiltonian for the transition metal dichalcogenides, MoS2, MoSe2, WS2, WSe2, with a minimal basis (the d orbitals for the metal atoms and p orbitals for the chalcogen atoms) based on a transformation of the Kohn-Sham density functional theory Hamiltonian to a basis of maximally localized Wannier functions. The truncated tight-binding Hamiltonian, with only on-site, first, and partial second neighbor interactions, including spin-orbit coupling, provides a simple physical picture and the symmetry of the main band-structure features. Interlayer interactions between adjacent layers are modeled by transferable hopping terms between the chalcogen p orbitals. The full-range tight-binding Hamiltonian can be reduced to hybrid-orbital k .p effective Hamiltonians near the band extrema that capture important low-energy excitations. These ab initio Hamiltonians can serve as the starting point for applications to interacting many-body physics including optical transitions and Berry curvature of bands, of which we give some examples.
Published Version: 10.1103/PhysRevB.92.205108
Other Sources: https://arxiv.org/abs/1506.08860
Terms of Use: This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:30168446
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