Theoretical approach to control tetragonal distortion in Heuslers for large magnetocrystalline anisotropy

Recently, Heusler materials have got much attention due to the intriguing magnetic properties. However, most of them prefer cubic structure and consequently large magnetocrystalline anisotropy is not expected. To realize the large magnetocrystalline anisotropy in Heuslers, controlling tetragonal distortion plays an important role. In this study, we have successfully clarified the microscopic mechanisms of tetragonal distortion in Heusler materials by the electronic structure calculations on the basis of the density-functional theory. Subsequently, we have suggested a way to control the distortion [1].

[1] Y.-I. Matsushita, G. Madjarova, J.K. Dewhurst, S. Shallcross, C. Felser, S. Sharma, and E.K.U. Gross, J. Phys. D: Appl. Phys. 50 095002 (2017).