First-principles calculations of the spontaneous volume magnetostriction based on the magnetoelastic energy

TL;DR

This paper introduces a straightforward first-principles method to calculate spontaneous volume magnetostriction using only ferromagnetic state deformations, simplifying previous approaches and enabling high-throughput material screening.

Contribution

It proposes a new, simplified methodology for computing spontaneous volume magnetostriction based solely on ferromagnetic state calculations, avoiding complex paramagnetic volume computations.

Findings

Method yields results consistent with experiments and prior calculations.

Applicable to high-throughput screening of magnetostrictive properties.

Simplifies the computational process for magnetoelastic constants.

Abstract

We present a simple methodology to compute the spontaneous volume magnetostriction with first-principles calculations on the basis of the magnetoelastic energy. This method makes use of deformations of the unit cell only at the ferromagnetic state. Hence, it does not require the difficult first-principles calculation of the equilibrium volume at the paramagnetic state. To validate this methodology, we apply it to body-centered cubic Fe and face-centered cubic Ni single crystals, finding consistent results with experiment and previous first-principles calculations. The simplicity and reliability of this approach could be exploited in the high-throughput screening of spontaneous volume magnetostriction, as well as associated quantities like isotropic magnetoelastic constants and isotropic magnetostrictive coefficients.