Ab initio tight-binding Hamiltonian for transition metal dichalcogenides

November 10, 2015

Fig. 2: Schematic diagram for all hopping terms in the TBH*
[Published under the Creative Commons Attribution 3.0 License]

The modeling of the electronic structure is the key to understanding layered transition-metal dichalcogenides (TMDCs) heterostructures. In a new, editors-recommended paper in Physical Review B, Prof. Efthimios Kaxiras and his group 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.


See Shiang Fang, Rodrick Kuate Defo, Sharmila N. Shirodkar, Simon Lieu, Georgios A. Tritsaris, and Efthimios Kaxiras, "Ab initio tight-binding Hamiltonian for transition metal dichalcogenides," Phys. Rev. B 92, 205108 (2015). http://dx.doi.org/10.1103/PhysRevB.92.205108