# Large magnetocrystalline anisotropy in tetragonally distorted Heuslers: a systematic study

## TL;DR

This systematic study investigates tetragonal distortions in Heusler compounds, revealing large magnetocrystalline anisotropy energies especially in Pt-containing variants, with tendencies linked to high density of states at the Fermi level.

## Contribution

The paper identifies specific Heusler compounds prone to tetragonal distortion and demonstrates the correlation between high density of states and large MAE, guiding design of rare-earth-free hard magnets.

## Key findings

- Large MAE values in Pt-containing Heuslers.
- Tetragonal distortion correlates with high density of states at Fermi level.
- Doping can induce tetragonal distortion and enhance MAE.

## Abstract

With a view to the design of hard magnets without rare earths we explore the possibility of large magnetocrystalline anisotropy energies in Heusler compounds that are unstable with respect to a tetragonal distortion. We consider the Heusler compounds Fe$_2$YZ with Y = (Ni, Co, Pt), and Co$_2$YZ with Y = (Ni, Fe, Pt) where, in both cases, Z = (Al, Ga, Ge, In, Sn). We find that for the Co$_2$NiZ, Co$_2$PtZ, and Fe$_2$PtZ families the cubic phase is always, at $T=0$, unstable with respect to a tetragonal distortion, while, in contrast, for the Fe$_2$NiZ and Fe$_2$CoZ families this is the case for only 2 compounds -- Fe$_2$CoGe and Fe$_2$CoSn. For all compounds in which a tetragonal distortion occurs we calculate the MAE finding remarkably large values for the Pt containing Heuslers, but also large values for a number of the other compounds (e.g. Co$_2$NiGa has an MAE of -2.11~MJ/m$^3$). The tendency to a tetragonal distortion we find to be strongly correlated with a high density of states at the Fermi level in the cubic phase. As a corollary to this fact we observe that upon doping compounds for which the cubic structure is stable such that the Fermi level enters a region of high DOS, a tetragonal distortion is induced and a correspondingly large value of the MAE is then observed.