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

Abstract

In this work, we present the program MAELAS to calculate anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way by Density Functional Theory calculations. To illustrate the methodology of MAE-LAS, we present a review of the theoretical background of magnetostriction for the main crystal symmetries in this field that are implemented in the code. As a benchmark, some tests are shown for well-known magnetic materials.

Elastic and magnetoelastic properties of TbMnO3 single crystal by nanosecond time resolved acoustics and first-principles calculations

“…. 9, respecting the convention in reference [45]) using the scripts from MAELAS code [46] and reported in table 4. These coefficients have been calculated in the colinear spin phase of TbMnO 3 .…”