Ab initiotight-binding Hamiltonian for transition metal dichalcogenides
Shirodkar, Sharmila N.
MetadataShow full item record
CitationFang, 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.
AbstractWe 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.
Citable link to this pagehttp://nrs.harvard.edu/urn-3:HUL.InstRepos:30168446
- FAS Scholarly Articles