Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A GW+EDMFT investigation

DOI

We perform a systematic ab initio study of the electronic structure of Sr(V,Mo,Mn)O3 perovskites, using the parameter-free GW+EDMFT method. This approach self-consistently calculates effective interaction parameters, taking into account screening effects due to nonlocal charge fluctuations. Comparing the results of a 3-band (t2g) description to those of a 5-band (t2g+eg) model, it is shown that the eg states have little effect on the low-energy properties and the plasmonic features for the first two compounds but play a more active role in SrMnO3. In the case of SrMnO3 paramagnetic GW+EDMFT yields a metallic low-temperature solution on the verge of a Mott transition, while antiferromagnetic GW+EDMFT produces an insulating solution with the correct gap size. We discuss the possible implications of this result for the nature of the insulating state above the Neel temperature, and the reliability of the GW+EDMFT scheme.

Identifier
DOI https://doi.org/10.24435/materialscloud:wz-fw
Related Identifier https://doi.org/10.1103/PhysRevResearch.2.013191
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:mx-d3
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:692
Provenance
Creator Petocchi, Francesco; Nilsson, Fredrik; Aryasetiawan, Ferdi; Werner, Philipp
Publisher Materials Cloud
Contributor Petocchi, Francesco; Werner, Philipp
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/plain; text/markdown
Discipline Materials Science and Engineering