Alexander Hampel^1,2*, Sophie Beck¹, Claude Ederer¹

1 Materials Theory, ETH Zürich, 8093 Zürich, Switzerland

2 Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA

* Corresponding authors emails: mail@alexander-hampel.de

DOI10.24435/materialscloud:gr-tj [version v1]

Publication date: Oct 12, 2020

How to cite this record

Alexander Hampel, Sophie Beck, Claude Ederer, Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides, Materials Cloud Archive 2020.117 (2020), doi: 10.24435/materialscloud:gr-tj.

Description

We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals or between different sites. We focus on two systems close to a metal-insulator transition (MIT), for which the importance of CSC is currently not well understood. Specifically, we analyze the strain-related orbital polarization in the correlated metal CaVO3 and the spontaneous electronic charge disproportionation in the rare-earth nickelate LuNiO3. In both cases, we find that the CSC treatment reduces the charge redistribution compared to cheaper one-shot calculations. However, while the MIT in CaVO3 is only slightly shifted due to the reduced orbital polarization, the effect of the site polarization on the MIT in LuNiO3 is more subtle. Furthermore, we highlight the role of the double-counting correction in CSC calculations containing different inequivalent sites.

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Keywords

DFT+DMFT electronic structure Electronic properties and materials Dynamical Mean Field Theory MARVEL