2026-06-20T11:54:45Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1215 2022-01-17T10:09:05Z openaire_data community-mcarchive

Petocchi, Francesco Christiansson, Viktor Werner, Philipp Petocchi, Francesco Christiansson, Viktor Werner, Philipp 2022-01-17 The reliable ab-initio description of strongly correlated materials is a long-sought capability in condensed matter physics. The GW+EDMFT method is a promising scheme, which provides a self-consistent description of correlations and screening, and does not require user-provided parameters. In order to test the reliability of this approach we apply it to the experimentally well characterized perovskite compound Ca₂RuO₄, in which a temperature-dependent structural deformation drives a paramagnetic metal-insulator transition. Our results demonstrate that the nonlocal polarization and self-energy components introduced by GW are essential for setting the correct balance between interactions and bandwidths, and that the GW+EDMFT scheme produces remarkably accurate predictions of the electronic properties of this strongly correlated material. application/zip text/markdown text/plain https://doi.org/10.24435/materialscloud:k4-j5 oai:materialscloud.org:1215 mcid:2022.5 eng Materials Cloud https://doi.org/10.1103/PhysRevB.104.195146 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:7q-ee info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode electronic structure first principles GW method Strongly correlated systems MARVEL/DD5 SNSF Fully ab-initio electronic structure of Ca₂RuO₄ info:eu-repo/semantics/other