Spin and orbital ordering in CaMnO3 and LaMnO3: UHF calculations and the Goodenough model

Authors
Nicastro, M Kuzmin, M Patterson, CH
Citation
M. Nicastro et al., Spin and orbital ordering in CaMnO3 and LaMnO3: UHF calculations and the Goodenough model, COMP MAT SC, 17(2-4), 2000, pp. 445-449
Citations number
15
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
COMPUTATIONAL MATERIALS SCIENCE
ISSN journal
09270256 → ACNP
Volume
17
Issue
2-4
Year of publication
2000
Pages
445 - 449
Database
ISI
SICI code
0927-0256(200006)17:2-4<445:SAOOIC>2.0.ZU;2-Q
Abstract
Relative energies from unrestricted Hartree-Fock (UHF) calculations for sev eral spin and orbital orderings in CaMnO3 and LaMnO3 in cubic and tetragona lly distorted perovskite structures are rationalised using the Goodenough m odel. Comparison of relative energies from several calculations leads to an estimate that the antiferromagnetic coupling energy exceeds the ferromagne tic coupling energy per Mn ion by similar to 10 meV in both CaMnO3 and LaMn O3. (C) 2000 Elsevier Science B.V. All rights reserved.