Ab initio tight-binding Hamiltonian for transition metal dichalcogenides

By Shiang Fang, R. K. Defo, S. Shirodkar, S. Lieu, G. Tritsaris, Efthimios Kaxiras. 2015

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The modeling of the electronic structure is the key to understanding layered transition-metal dichalcogenides (TMDCs) heterostructures. The authors present a full-range tight-binding hamiltonian for TMDCs by Wannier transformation of density functional theory results, which preserves both the orbital character and phase information. The tight-binding hamiltonians is expected to form the basis for further theoretical investigations of many-body physics and simulations for potential applications under external electric or magnetic fields in finite-size nanostructures, in either monolayer or heterostructure forms.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/1a61ad7e1a8626d2e522b74f6bfadc871a8fcb64