# On the effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides

## TL;DR

This paper examines how charge self-consistency in DFT+DMFT calculations influences electronic charge redistribution and metal-insulator transitions in complex transition metal oxides, revealing nuanced effects on material properties.

## Contribution

It provides a detailed comparison of charge self-consistent and one-shot DFT+DMFT calculations for materials near a metal-insulator transition, highlighting the impact on charge redistribution and transition behavior.

## Key findings

- Charge self-consistency reduces charge redistribution in studied materials.
- The metal-insulator transition in CaVO3 is only slightly affected by CSC.
- Charge disproportionation in LuNiO3 is subtly influenced by CSC.

## Abstract

We investigate the effect of charge self-consistency (CSC) in density functional theory plus dynamical mean-field theory (DFT+DMFT) 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, for which the importance of CSC is currently not well understood. Specifically, we analyze the strain-related orbital polarization in the correlated metal CaVO$_3$ and the spontaneous electronic charge disproportionation in the rare-earth nickelate LuNiO$_3$. In both cases, we find that the CSC treatment reduces the charge redistribution compared to cheaper one-shot calculations. However, while the MIT in CaVO$_3$ is only slightly shifted due to the reduced orbital polarization, the effect of the site polarization on the MIT in LuNiO$_3$ is more subtle. Furthermore, we highlight the role of the double-counting correction in CSC calculations containing different inequivalent sites.