INVESTIGATION OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF HALF-HEUSLER ALLOYS CrNiZ (Z=Sb, Sn) BASED ON AB INITIO CALCULATIONS

In this article, the electronic and magnetic properties of half-Heusler alloys CrNiZ (Z = Sb, Sn) were investigated by a quantum chemical method based on density functional theory (DFT). Generalized gradient approximations (GGA) and meta-GGA exchange-correlation functionals (SCAN) were used in the calculations. According to the results obtained, it was found that while the CrNiSb alloy exhibits a half-metallic character, the CrNiSn alloy has a metallic character. The Meta-GGA (SCAN) functional was chosen as a method for a more accurate description of the electronic structure of CrNiZ alloys. In addition, it was found that the magnetic moment of the CrNiSb alloy is 3 µB, which corresponds to the Slater-Pauling rule.