Electronic Structure, Magnetism and Magnetocrystalline Anisotropy of Antiferromagnetic Semiconducting Chalcopyrite

Abstract

Herein, we have predicted the electronic and magnetic properties and magnetocrystalline anisotropy (MCA) of the most stabilized antiferromagnetic (AFM) ground state of bulk chalcopyrite (CuFeS$_{2}$) and films with various different thicknesses. We have shown that the easy axis of bulk structure is along the [001] direction and it agrees with the results of neutron measurements. For the CuFeS$_{2}$ film, our results have indicated that the ground state of ultra-thin film is ferromagnetic (FM) and the easy axis of ultra-thin film is in-plane. As increased the thickness of the film, its ground state becomes the AFM, and the easy axis is changed as out-plane. It may be a natural candidate material for integrating spintronics.