AB-INITIO STUDY OF MNO AND NIO

The ground-state electronic structure of NiO and MnO has been calculat ed within the Hartree-Fock approximation using local Gaussian basis se ts. For both, a qualitatively correct ground-state electronic structur e is obtained in which the wide-band-gap insulating character of these materials is seen to be a result of large on-site Coulomb interaction s. The materials are correctly predicted to be antiferromagnetic with the AF2 structure. The relative energy differences between various mag netic structures are consistent with the ratio of the Neel temperature s. The structural, elastic, and vibrational properties are in reasonab le agreement with available experimental data.