Phys. Rev. B 61, 1324–1329 (2000)Electronic structure of LaMnO3 in the ab initio crystal Hartree-Fock approximationReceived 10 June 1999; published in the issue dated 1 January 2000 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. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.61.1324
DOI:
10.1103/PhysRevB.61.1324
PACS:
71.20.-b, 75.30.Cr, 75.30.Ds, 71.28.+d
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