An alloy calculation of pure antiferromagnetic NiO

TL;DR

This paper employs alloy theory and electronic structure calculations to investigate the antiferromagnetic ground state, electronic spectrum, and insulating nature of NiO, providing insights into its magnetic and electronic properties.

Contribution

It introduces an alloy-theoretic approach combined with GGA/LDA-1/2 calculations to study NiO's magnetic states and electronic spectrum without relying on electron-pair correlations.

Findings

Identified the antiferromagnetic ground state of NiO.

Calculated valence bands and band gaps consistent with experimental data.

Demonstrated NiO as a Mott insulator without electron-pair correlation.

Abstract

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.