First principles investigation of screened Coulomb interaction and electronic structure of low-temperature phase TaS(2)

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 ([Formula: see text]) but non-local ([Formula: see text]) 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 ([Formula: see text]) to EDMFT and GW + EDMFT.