Calculations of Magnetic Exchange Interactions in Mott--Hubbard Systems

TL;DR

This paper introduces an efficient computational method for magnetic exchange interactions in strongly correlated systems, combining spectral density functional theory with dynamical mean field theory, validated on various magnetic materials.

Contribution

It presents a novel spectral density functional approach integrating exact diagonalization and local density functional theories for calculating magnetic interactions.

Findings

Accurately predicts spin waves and transition temperatures.

Good agreement with experimental data.

Applicable to 3d metal oxides and high-Tc superconductors.

Abstract

An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel spectral density functional framework combining our exact diagonalization based dynamical mean field and local density functional theories. Applications to spin waves and magnetic transition temperatures of 3d metal mono--oxides as well as high--T_{c} superconductors are in good agreement with experiment.