Electron correlations in cubic paramagnetic perovskite Sr(V,Mn)O${}_3$ -- Results from fully self-consistent self-energy embedding calculations

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.

13 pages, 13 figures, 2 tables

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• Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
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• Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory
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