MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

TL;DR

MAELAS is an automated computational tool that calculates magnetoelastic properties of materials using density functional theory, applicable to various crystal types, streamlining the study of magnetic materials.

Contribution

The paper introduces MAELAS, a novel program that automates the calculation of magnetoelastic properties for different crystal structures using a high-throughput DFT approach.

Findings

Successfully benchmarked on known magnetic materials.

Extended the method to non-cubic crystal structures.

Demonstrated automation and efficiency in property calculations.

Abstract

In this work, we present the program MAELAS to calculate magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way by Density Functional Theory calculations. The program is based on the length optimization of the unit cell proposed by Wu and Freeman to calculate the magnetostrictive coefficients for cubic crystals. In addition to cubic crystals, this method is also implemented and generalized for other types of crystals that may be of interest in the study of magnetostrictive materials. As a benchmark, some tests are shown for well-known magnetic materials.