Spinorial formulation of the GW-BSE equations and spin properties of excitons in 2D Transition Metal Dichalcogenides (2103.02266v1)

Abstract: In many paradigmatic materials, like Transition Metal Dichalcogenides, the role played by the spin degrees of freedom is as important as the one played by the electron-electron interaction. Thus an accurate treatment of the two effects and of their interaction is necessary for an accurate and predictive study of the optical and electronic properties of these materials. Despite the GW-BSE approach correctly accounts for electronic correlations the spin-orbit coupling effect is often neglected or treated perturbatively. Recently spinorial formulations of GW-BSE have become available in different flavours in material-science codes. Still an accurate validation and comparison of different approaches is missing. In this work we go through the derivation of non collinear GW-BSE approach. The scheme is applied to transition metal dichalcogenides comparing perturbative and full spinorial approach. Our calculations reveal that dark-bright exciton splittings are generally improved when the spin orbit coupling is included non perturbatively. The exchange-driven intravalley mixing between the A and B exciton is found to be extremely important in the case of MoSe$_2$. We finally define the excitonic spin and use it to sharply analyze the spinorial properties of Transition Metal Dichalcogenides excitonic states.