We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS2, MoSe2, WS2, WSe2, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for the chalcogen atoms) based on a transformation of the Kohn-Sham density function theory (DFT) hamiltonian to a basis of maximally localized Wannier functions (MLWF). The truncated tight-binding hamiltonian (TBH), 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 \textit{p} orbitals. The full-range tight-binding hamiltonian (FTBH) can be reduced to hybrid-orbital k ⋅ p effective hamiltonians near the band extrema that captures important low-energy excitations. These \textit{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.
@article{arxiv.1506.08860,
title = {\textit{Ab-initio} Tight-Binding Hamiltonian for Transition Metal Dichalcogenides},
author = {Shiang Fang and Rodrick Kuate Defo and Sharmila N. Shirodkar and Simon Lieu and Georgios A. Tritsaris and Efthimios Kaxiras},
journal= {arXiv preprint arXiv:1506.08860},
year = {2015}
}