<i>Ab initio</i>study of MnO and NiO

Abstract

The ground-state electronic structure of NiO and MnO has been calculated within the Hartree-Fock approximation using local Gaussian basis sets. For both, a qualitatively correct ground-state electronic structure is obtained in which the wide-band-gap insulating character of these materials is seen to be a result of large on-site Coulomb interactions. The materials are correctly predicted to be antiferromagnetic with the ${\mathit{AF}}_{2}$ structure. The relative energy differences between various magnetic structures are consistent with the ratio of the N\'eel temperatures. The structural, elastic, and vibrational properties are in reasonable agreement with available experimental data.