Mechanical and half-metallic properties of half-Heusler CoCrSn

Electronic and elastic properties of the half-Heusler CoCrSn are calculated using first-principles method. The results show that CoCrSn is a half-metallic ferrimagnetism with the total magnetic moment of 1.00 μB per formula unit at equilibrium lattice constant. The results agree well with the Slatere–Pauling rule based on the relationship of valence electrons and total magnetic moment. The half-Heusler CoCrSn maintains the half-metallic stability within the lattice constants ranging from 5.17 A to 5.91 A in GGA, from 5.24 A to 5.89 A in GGA+SOC, and from the 4.63 A to 6.18 A in GGA+U, respectively. The mechanical parameters of CoCrSn, such as elastic constants, bulk modulus, shear modulus, Pough’s ratio, Frantesvich ratio, Young’s modulus, Poisson’s ratio, Kleinman parameter and Debye temperature are calculated for the first time, and the results show that it is mechanically stable and is a ductile material. The studies show that the half-Heusler CoCrSn is a promising half-metal in spintronics.