High-throughput ab initio study of magnetoelastic coupling and magnetostriction in cubic intermetallic compounds

This work aims to identify materials with small magnetostriction as potential candidates for stochastic probabilistic bits (p-bits) [1], which require a reproducibly low magnetic anisotropy barrier. We perform a high-throughput density-functional study of magnetoelastic coupling and magnetostriction coefficients for more than 200 cubic L2₁, D0₃, C1_b, and L1₂ ordered compounds using the VASP code. The linear dependence of magnetocrystalline anisotropy on the shear strain modes corresponding to two independent magnetoelastic coupling parameters (B₁, B₂) was calculated, and care was taken to ensure the convergence of the Brillouin zone integration.

The results for the magnetoelastic coupling coefficients and magnetostriction parameters are in fair agreement with the scarce experimental data. Some discrepancies are associated with the high sensitivity of the calculation to the band structure: a small change in magnetization can strongly affect the magnetostriction (and even its sign) in some alloys. We evaluate the predictive power of the technique and attempt to identify specific materials with low magnetostriction.