Electron correlations in the cubic paramagnetic perovskite Sr(V,Mn)O3: Results from fully self-consistent self-energy embedding calculations

In this paper, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO3 and SrMnO3. In the strongly correlated metallic SrVO3 we find that the usual attribution of the satellite peaks at -1.8 eV to Hund or Hubbard physics in the t(2g) orbitals is inconsistent with our calculations. In the strongly correlated insulator SrMnO3 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.

Automated summary

In this paper, the authors utilized the self-energy embedding theory to study the spectra of SrVO3 and SrMnO3, reaching different conclusions about strongly correlated metals and insulators, showing the potential for systematic study of correlated perovskites.