Effect of Coulomb interactions and Hartree Fock exchange on structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler: A comparative study
Abstract Using the first principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co 2 MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full potential linearized augmented plane wave (FP LAPW) method, we have used five approaches: the Hybrid on site exact exchange, the Local Spin Density Approximation (LSDA) the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly ordered Co 2 MnSi alloy is a ductile, stiff and anisotropic material. It has a half metallic ferromagnetic character with an integer magnetic moment of 5 uB which is in good agreement with the Slater Pauling rule.