Efficient method for magnetic structure exploration based on first-principles calculations: application to MnO and hexagonal ferrites SrFe$_{12}$O$_{19}$

TL;DR

This paper introduces an efficient approach for exploring magnetic structures using first-principles calculations, significantly reducing computational effort while accurately identifying ground states in MnO and SrFe12O19.

Contribution

The authors develop a method leveraging Liechtenstein's exchange coupling calculations to efficiently determine magnetic structures from first-principles data.

Findings

Successfully identified ground-state magnetic structures with fewer calculations.

Validated method on MnO and SrFe12O19, matching known structures.

Reduced computational cost compared to traditional exhaustive approaches.

Abstract

We propose an approach for exploring magnetic structures by using Liechtenstein's method for exchange couplings from the results of first-principles calculations. Our method enables efficient and accurate exploration of stable magnetic structures by greatly reducing the number of firstprinciples calculations required. We apply our method to the magnetic structures of MnO and hexagonal ferrite SrFe12O19. Our method correctly identifies the ground-state magnetic structure with a small number of first-principles calculations in these systems.