Abstract
The structural, electronic and magnetic properties of Co-based Heusler compounds Co(2)YZ (Y = V, Cr; Z = Al, Ga) under pressure are studied using first principles density functional theory. The calculations are performed within generalized gradient approximation. The total magnetic moment decreases slightly on compression. Under application of external pressure, the valence band and conduction band are shifted downward which leads to the modification of electronic structure. There exists an indirect band gap along U-X for all the alloys studied. Co2CrAl shows half-metallic nature up to 85 GPa. After this pressure transition from true half-metallic behavior to nearly half-metallic behavior is observed and at 90 GPa it shows metallic behavior. Co2CrGa shows nearly half-metallic behavior at ambient pressure, but true halfmetallic behavior is observed as pressure is increased to 100 GPa. For Co2VGa, true half-metallic to nearly halfmetallic transition is observed at 40 GPa and around 100 GPa, Co2VGa shows metallic behavior. For Co2VAl, true half-metallic behavior is not observed at ambient as well as higher pressures. The half metal-to-metal transition in Co2VAl and Co2CrAl is accompanied by quenching of magnetic moment.