Journal
PHYSICAL REVIEW B
Volume 61, Issue 2, Pages 1324-1329Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.1324
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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.
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