Electron correlations in cubic paramagnetic perovskite Sr(V,Mn)O$_{3}$ -- Results from fully self-consistent self-energy embedding calculations

TL;DR

This study employs self-energy embedding theory to analyze electron correlations in cubic perovskites SrVO3 and SrMnO3, revealing insights into satellite peaks and insulating behavior with systematic convergence of spectral features.

Contribution

The paper introduces a fully self-consistent self-energy embedding approach to study correlated perovskites, providing a systematic, parameter-free method for spectral analysis.

Findings

Satellite peaks in SrVO3 are not solely due to Hund or Hubbard physics.

SrMnO3 exhibits insulating behavior due to feedback between orbitals.

Spectral features converge systematically with increased strongly correlated orbital space.

Abstract

In this work, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO$_3$ and SrMnO$_3$. In the strongly correlated metallic SrVO$_3$ we find that the usual attribution of the satellite peaks at -1.8eV to Hund or Hubbard physics in the $t_{2g}$ orbitals is inconsistent with our calculations. In the strongly correlated insulator SrMnO$_3$ we recover insulating behavior due to a feedback effect between the strongly correlated orbitals and the weakly correlated environment. Our calculation shows a systematic convergence of spectral features as the space of strongly correlated orbitals is enlarged, paving the way to a systematic parameter free study of correlated perovskites.