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

Yeh, Chia-Nan; Iskakov, Sergei; Zgid, Dominika; Gull, Emanuel

doi:10.1103/physrevb.103.195149

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

Journal Article · Fri May 21 00:00:00 EDT 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.103.195149· OSTI ID:1853129

^[1]; Iskakov, Sergei ^[2]; Zgid, Dominika ^[2]; ^[2]

Univ. of Michigan, Ann Arbor, MI (United States); OSTI
Univ. of Michigan, Ann Arbor, MI (United States)

In this study, 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_{2_g} 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.

View Accepted Manuscript (DOE)

Research Organization:: Emory Univ., Atlanta, GA (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; SC0019374

OSTI ID:: 1853129

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 19 Vol. 103; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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

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