Electronic structure of van der Waals ferromagnet CrI3 from self-consistent vertex corrected GW approaches

Kutepov, Andrey L.

doi:10.1103/physrevmaterials.5.083805

Electronic structure of van der Waals ferromagnet CrI₃ from self-consistent vertex corrected GW approaches

Journal Article · Fri Aug 27 00:00:00 EDT 2021 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.5.083805· OSTI ID:1817197

^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.

Electronic structure of the layered van der Waals ferromagnet CrI₃ is studied with self consistent diagrammatic approaches beyond the GW approximation. Considerable improvement in the calculated band gap as compared to the non-self-consistent G0W0 results has been found. Certain spectral features in the valence bands discovered recently by the angle resolved photoemission spectroscopy, are reproduced better when we use full frequency dependent self energy. Density functional theory and the quasiparticle self-consistent GW method which are based on the frequency-independent self energy are unable to resolve these features. The non-locality effects in the diagrams beyond the GW approximation are large for both polarizability and self energy. This finding can potentially have an impact on the development of methods like the GW+DMFT (dynamical mean field theory).

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704

OSTI ID:: 1817197

Report Number(s):: BNL--222029-2021-JAAM

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 8 Vol. 5; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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