Electronic structure of LaMnO3 in the ab initio crystal Hartree-Fock approximation

Y.-S. Su, T. A. Kaplan, S. D. Mahanti, and J. F. Harrison
Phys. Rev. B 61, 1324 – Published 1 January 2000
PDFExport Citation

Abstract

We find that an ab initio electronic structure calculation in the Hartree-Fock approximation (HFA) leads to the experimentally observed magnetic and orbital orderings in LaMnO3, as well as its insulating character. While such agreement was also found in density-functional theories (DFT’s), there are large differences in other physical predictions. The HFA results are discussed vis a vis two different DFT’s and an embedded cluster theory, as well as x-ray photoemission and inelastic neutron scattering experiments.

  • Received 10 June 1999

DOI:https://doi.org/10.1103/PhysRevB.61.1324

©2000 American Physical Society

Authors & Affiliations

Y.-S. Su, T. A. Kaplan, and S. D. Mahanti

  • Department of Physics and Astronomy, Center for Fundamental Materials Research, Michigan State University, East Lansing, Michigan 48824-1116

J. F. Harrison

  • Department of Chemistry, Center for Fundamental Materials Research, Michigan State University, East Lansing, Michigan 48824-1116

References (Subscription Required)

Click to Expand
Issue

Vol. 61, Iss. 2 — 1 January 2000

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×