Internal consistency of multi-tier G W+EDMFT.

ABSTRACT: The multi-tier G W+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for describing low-energy and strongly correlated physics. In this study, we test the consistency of the multi-tier description by considering different low-energy windows for a series of cubic SrXO₃ (X = V, Cr, Mn) perovskites. Specifically, we compare the 3-orbital t _2g model, the 5-orbital t _2g  + e _g model, the 12-orbital t _2g + O _p model, and (in the case of SrVO₃) the 14-orbital t _2g</

SUBMITTER: Mushkaev R 

PROVIDER: S-EPMC11324523 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature