Nature Communications (Apr 2019)

Origin of band gaps in 3d perovskite oxides

  • Julien Varignon,
  • Manuel Bibes,
  • Alex Zunger

DOI
https://doi.org/10.1038/s41467-019-09698-6
Journal volume & issue
Vol. 10, no. 1
pp. 1 – 11

Abstract

Read online

It is often stated that first principles studies of transition metal oxides require dynamically correlated methods to correctly produce gap formation, magnetism and structural distortions. Varignon et al. show instead that static correlations are sufficient to capture these features in the ABO3 oxide series.