First principles investigation of screened Coulomb interaction and electronic structure of low-temperature phase TaS2

Autor: Taek Jung Kim, Min Yong Jeong, Myung Joon Han
Jazyk: angličtina
Rok vydání: 2023
Předmět:
Zdroj: iScience, Vol 26, Iss 5, Pp 106681- (2023)
Druh dokumentu: article
ISSN: 2589-0042
DOI: 10.1016/j.isci.2023.106681
Popis: Summary: By means of ab initio computation schemes, we examine the electronic screening, Coulomb interaction strength, and the electronic structure of a quantum spin liquid candidate monolayer TaS2 in its low-temperature commensurate charge-density-wave phase. Not only local (U) but non-local (V) correlations are estimated within random phase approximation based on two different screening models. Using GW + EDMFT (GW plus extended dynamical mean-field theory) method, we investigate the detailed electronic structure by increasing the level of non-local approximation from DMFT (V=0) to EDMFT and GW + EDMFT.
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