Exchange coupling in transition metal monoxides: Electronic structure calculations

TL;DR

This paper uses advanced ab initio calculations to analyze magnetic exchange interactions, Neel temperatures, and spin wave dispersions in transition metal monoxides, providing insights into their electronic structure and magnetic properties.

Contribution

It introduces a comprehensive ab initio approach combining local self-interaction correction and multiple scattering theory to study magnetic interactions in transition metal monoxides.

Findings

Calculated Neel temperatures agree with experimental data.

Pressure affects exchange constants and Neel temperatures.

Spin wave dispersions match experimental observations.

Abstract

An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach, implemented within the Korringa-Kohn-Rostoker band structure method, which is based on multiple scattering theory. The Heisenberg exchange constants are evaluated with the magnetic force theorem. Based on these the corresponding Neel temperatures T_N and spin wave dispersions are calculated. The Neel temperatures are obtained using mean field approximation, random phase approximation and Monte Carlo simulations. The pressure dependence of T_N is investigated using exchange constants calculated for different lattice constants. All the calculated results are compared to experimental data.