Electronic structure of van der Waals ferromagnet ${\mathrm{CrI}}_{3}$ from self-consistent vertex corrected $GW$ approaches

Electronic structure of van der Waals ferromagnet ${CrI}_{3}$ from self-consistent vertex corrected $G W$ approaches

Andrey L. Kutepov

Phys. Rev. Materials 5, 083805 – Published 27 August 2021

Abstract

The electronic structure of layered van der Waals ferromagnet ${CrI}_{3}$ is studied with self-consistent diagrammatic approaches beyond GW approximation. Considerable improvement in the calculated band gap as compared to the non-self-consistent $G_{0} W_{0}$ results has been found. Certain spectral features in the valence bands discovered recently by angle-resolved photoemission spectroscopy are reproduced better when we use full frequency-dependent self-energy. Density-functional theory and quasiparticle self-consistent GW method which are based on frequency-independent self-energy are unable to resolve these features. Nonlocality effects in the diagrams beyond GW approximation are large for both polarizability and self-energy. This finding can potentially have an impact on the development of methods like GW $+$ dynamical mean field theory.