Heusler compounds -- how to tune the magnetocrystalline anisotropy

TL;DR

This study uses first-principles calculations to explore how composition and lattice deformation influence the magnetocrystalline anisotropy in Ni-based Heusler compounds, revealing pathways to optimize magnetic properties for materials design.

Contribution

It systematically investigates the effects of doping and lattice deformation on MAE in Ni$_2$YZ compounds, providing insights for tuning magnetic anisotropy in these materials.

Findings

Doping with elements from groups 13 and 14 can improve phase stability and MAE.

Adding Fe to the Y sublattice does not increase MAE.

Small lattice ratio deviations can double the MAE.

Abstract

Tailoring and controlling magnetic properties is an important factor for materials design. Here, we present a case study for Ni-based Heusler compounds of the type Ni$_2$YZ with Y = Mn, Fe, Co and Z = B, Al, Ga, In, Si, Ge, Sn based on first principles electronic structure calculations. These compounds are interesting since the materials properties can be quite easily tuned by composition and many of them possess a non-cubic ground state being a prerequisite for a finite magnetocrystalline anisotropy (MAE). We discuss systematically the influence of doping at the Y and Z sublattice as well of lattice deformation on the MAE. We show that in case of Ni$_2$CoZ the phase stability and the MAE can be improved using quaternary systems with elements from group 13 and 14 on the Z sublattice whereas changing the Y sublattice occupation by adding Fe does not lead to an increase of the MAE. Furthermore, we studied the influence of the lattice ratio on the MAE. Showing that small deviations can lead to a doubling of the MAE as in case of Ni$_2$FeGe. Even though we demonstrate this for a limited set of systems the findings may carry over to other related systems.