Work

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

Year: 2021

Type: article

Abstract: 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 ${\mathrm{SrVO}}_{3}$ and ${\mathrm{SrMnO}}_{3}$. In the strongly correlated metallic ${\mathrm{SrVO}}_{3}$ 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 ${\mathrm{SrMnO}}_{3}$ 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.

Source: Physical review. B./Physical review. B

DOI: 10.1103/physrevb.103.195149

Authors: Chia-Nan Yeh, Sergei Iskakov, Dominika Zgid, Emanuel Gull

Institution: University of Michigan

Language: English

Topic: Magnetic and transport properties of perovskites and related materials

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funders: U.S. Department of Energy, National Energy Research Scientific Computing Center

Awards: G122673668, QUANTUM CHEMISTRY FOR QUANTUM COMPUTERS