Electron correlations in cubic paramagnetic perovskite Sr(V,Mn)O$_{3}$ -- Results from fully self-consistent self-energy embedding calculations (2010.12628v2)

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.