Francesco Petocchi^1*, Viktor Christiansson^1*, Philipp Werner^1*

1 Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland

* Corresponding authors emails: francesco.petocchi@unifr.ch, Viktor.Christiansson@unifr.ch, philipp.werner@unifr.ch

DOI10.24435/materialscloud:k4-j5 [version v1]

Publication date: Jan 17, 2022

How to cite this record

Francesco Petocchi, Viktor Christiansson, Philipp Werner, Fully ab-initio electronic structure of Ca₂RuO₄, Materials Cloud Archive 2022.5 (2022), https://doi.org/10.24435/materialscloud:k4-j5

Description

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.

Materials Cloud sections using this data

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Keywords

electronic structure first principles GW method Strongly correlated systems MARVEL/DD5 SNSF