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Article overview
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A three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides | | Gui-Bin Liu
; Wen-Yu Shan
; Yugui Yao
; Wang Yao
; Di Xiao
; | | Date: |
27 May 2013 | | Abstract: | We present a three-band tight-binding (TB) model for describing the
low-energy physics in monolayers of group-VIB transition metal dichalcogenides
$MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are
predominantly contributed by the $d_{z^{2}}$, $d_{xy}$, and $d_{x^{2}-y^{2}}$
orbitals of $M$ atoms, the TB model is constructed using these three orbitals
based on the symmetries of the monolayers. Parameters of the TB model are
fitted from the first-principles energy bands for all $MX_2$ monolayers. The TB
model involving only the nearest-neighbor $M$-$M$ hoppings is sufficient to
capture the band-edge properties in the $pm K$ valleys, including the energy
dispersions as well as the Berry curvatures. The TB model involving up to the
third-nearest-neighbor $M$-$M$ hoppings can well reproduce the energy bands in
the entire Brillouin zone. Spin-orbit coupling in valence bands is well
accounted for by including the on-site spin-orbit interactions of $M$ atoms.
The conduction band also exhibits a small valley-dependent spin splitting which
has an overall sign difference between Mo$X_{2}$ and W$X_{2}$. We discuss the
origins of these corrections to the three-band model. The three-band TB model
developed here is efficient to account for low-energy physics in $MX_2$
monolayers, and its simplicity can be particularly useful in the study of
many-body physics and physics of edge states. | | Source: | arXiv, 1305.6089 | | Services: | Forum | Review | PDF | Favorites | |
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