Electronic structure of A-type antiferomagnetic LaMnO_3 by GW approximation

TL;DR

This paper investigates the electronic structure of LaMnO3 using the GW approximation, showing good agreement with experiments and highlighting the importance of dynamical screening effects for accurate band gap and spectrum calculations.

Contribution

It provides a detailed GW-based analysis of LaMnO3's electronic structure, including dynamical Coulomb interactions, which advances understanding beyond previous static or Hartree-Fock methods.

Findings

Band gap matches experimental data

Dynamical screening significantly affects electronic properties

Comparison with Hartree-Fock highlights importance of dynamical effects

Abstract

The electronic structure of the A-type antiferromagnetic insulator LaMnO3 is investigated by the GW approximation. The band gap and spectrum are in a good agreement with experimental observation. The on-site/off-site dynamical screened Coulomb interaction on Mn sites is also calculated. Comparison with the results by the Hartree-Fock and the static COHSEX approximations is discussed in detail. The dynamical screening effect is important for the band gap and widths.