ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF Co2YZ(Y = Cr, Z = Al, Ga) TYPE HEUSLER COMPOUNDS: A FIRST PRINCIPLE STUDY

Abstract

The structural optimization was followed by the calculation of electronic structure and magnetic properties on Co 2 CrAl and Co 2 CrGa . The structure optimization was based on generalized gradient approximation (GGA). The calculation of electronic structure was based on full potential linear augmented plane wave (FPLAPW) method within local spin density approximation (LSDA). We studied the electronic structure and magnetic properties. Results of density of states (DOS) and band structures shows that Co 2 CrAl and Co 2 CrGa are half-metallic ferromagnets (HMFS). The calculated magnetic moments of Co 2 CrAl and Co 2 CrGa are 2.915 and 3.075 μ B , respectively. We have calculated the onsite d–d coulomb and exchange interaction (U) For 3d elements like Co and Cr . The strongly localized d states were treated with LSDA+U method.