Electronic structure, magnetism and stability of Co2CrX (X=Al, Ga, In) ab initio study

摘要

The structural, electronic as well as the magnetic properties of the Co2CrX (X=Al, Ga and In) full-Heusler alloy have been studied using first-principles calculations performed in the framework of density functional theory (DFT) within the generalized gradient approximation (GGA). It was taken into account both possible L2(1) structures (i.e. Hg2CuTi- and Cu2MnAl-type). Basically, for all compounds, the Cu2MnAl-type structure is energetically more stable than Hg2CuTi-type structure at the equilibrium volume. The electronic structure calculations for Co2CrAl reveal that half-metallic (HM) character in Cu2MnAl-type structure, Co2CrGa show nearly HM behavior and Co2CrIn has a metallic character. The predicted total magnetic moment is 3 mu B for Co2CrX (X=Al, Ga) which is in good convergence with the Slater Pauling (SP) rule.