We use the many techniques of alloy theory to study antiferromagnetic NiO, considered as an alloy of spin-up and spin-down Ni atoms. The questions are: the true antiferromagnetic ground state and the possibility of obtaining ferrimagnetic configurations. Further we use the GGA/LDA- 1/2 technique to investigate the electronic excitation spectrum. We found two valence bands and band gaps, of 4.0eV consistent with bremsstrahlung-isochromat-spectroscopy (BIS) result, and 1.2eV consistent with the known 10Dq value for the Ni++ ion. The features of a Mott insulator are presented without recurring to an electron-pair correlation.
@article{arxiv.1506.05778,
title = {An alloy calculation of pure antiferromagnetic NiO},
author = {Luiz G. Ferreira},
journal= {arXiv preprint arXiv:1506.05778},
year = {2015}
}