Ab Initio Calculations of Physical Properties of Heusler Compound (Co2CrSn).

Abstract

The intrinsic and modified properties of Heusler alloys are of great importance for technological applications, particularly in spintronic devices. In this context, the present work provides a general and concise overview of the physical properties of the Heusler alloy Co₂CrSn. These properties were investigated using the FP-LAPW method implemented in the WIEN2k computational code, which is based on Density Functional Theory (DFT). The study employed the GGA-PBE approximation as well as the semi-empirical modified Becke–Johnson potential (TB-mBJ). The structural and magnetic results revealed that the studied compound favors the Cu₂MnAl-type structure in a ferromagnetic state. Additionally, the mechanical properties were examined and showed that the material exhibits ductility and anisotropic behavior. This detailed study highlights Co₂CrSn as a promising candidate for spintronic device applications.