Magnetic properties of the transition-metal monoxides: NiO

Abstract

A theory is formulated to calculate the exchange constants J₁ and J₂ for first and second neighbours in the transition-metal monoxides. The calculation is based on the previous model (see abstr. A20548 of 1974) for the electronic structure of these materials and involves d-s and d-p hybridization to fourth order in perturbation theory. Results for NiO yield an antiferromagnetic J₁, approximately equal to 0.3*10^-4 eV, and a J₂ of the order of 0.4*10^-2 eV. The last value is within a factor of 4 from the best experimental estimates. These calculations confirm the validity of our model for the electronic structure.