Exchange parameters and adiabatic magnon energies from spin-spiral calculations

TL;DR

This paper introduces a method to derive exchange parameters and magnon energies from first-principles spin-spiral calculations, enabling accurate modeling of magnetic properties in transition-metal oxides.

Contribution

The paper presents a novel approach to extract exchange parameters and relate magnon energies directly to spin-spiral total energy differences for complex magnetic systems.

Findings

Calculated exchange parameters for MnO and NiO.

Estimated magnetic transition temperatures and magnon energies.

Established a link between finite exchange parameters and the infinite limit.

Abstract

We present a method of extracting the exchange parameters of the classical Heisenberg model from first-principles calculations of spin-spiral total energies based on density functional theory. The exchange parameters of the transition-metal monoxides MnO and NiO are calculated and used to estimate magnetic properties such as transition temperatures and magnon energies. Furthermore we show how to relate the magnon energies directly to differences in spin-spiral total energies for systems containing an arbitrary number of magnetic sublattices. This provides a comparison between magnon energies using a finite number of exchange parameters and the infinite limit.