Prediction of the Half-metallic Properties of Co2MnGa1-xAlx Heusler Alloys

Abstract

The stability, structural, electronic and magnetic properties of the doped Heusler compounds Co₂MnGa_1−xAl_x with (x= 0, 0.25, 0.50, 0.75 and 1) were studied theoretically by using first-principles density functional theory within the generalized gradient approximation (GGA) scheme. The magnetic state is found to be energetically more favorable than the non-magnetic one. The calculated results reveal that with increasing Al concentration, the lattice parameter slightly decreases. Furthermore, the calculated densities of states for Co₂MnGa, Co₂MnAl and Co₂MnGa_1-xAl_x (x = 0.25, 0.50 and 0.75) show a half-metallic behavior.