Non-local Coulomb interaction and correlated electronic structure of TaS${}_2$: A GW+EDMFT study

Abstract

By means of $abinitio$ computation schemes, we examine the low-energy electronic structure of monolayer TaS${}_2$ in its low-temperature commensurate charge-density-wave structure. We estimate and take into account both local and non-local Coulomb correlations within cRPA (constrained random phase approximation) and GW+EDMFT (GW plus extended dynamical mean-field theory) method. Mott nature of its insulating phase is clearly identified. By increasing the level of nonlocal approximation from DMFT ($V=0$) to EDMFT and GW+EDMFT, a systematic change of charge screening effects is clearly observed while its quantitative effect on the electronic structure is small in the realistic Mott state.

17 pages, 4 figures

Cited by in corpus (1)

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