Study of Heusler compounds Co2YSi (Y = Mn, Cr) using a full potential linearized augmented plane wave (FP-LAPW) method
D. P. Rai, C. Sandeep, A. Shankar, M. P. Ghimire, R. K. Thapa
Abstract
We have performed the volume optimization followed by the calculation of electronic structure and magnetic properties on Co2MnSi and Co2CrSi. The structure optimization was based on generalized gradient approximation (GGA) method. The calculation of electronic structure was based on full potential linear augmented plane wave (FP-LAPW) method and exchange correlation. Results of density of states (DOS) and band structures shows the half-metallicity of Co2MnSi and Co2CrSi with an integer value of magnetic moments 5.031 µB and 4.006 µB respectively which follows the Slater-Pauling rule.