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

Abstract

The structural, electronic as well as the magnetic properties of the Co 2 CrX (X[Formula: see text]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. Hg 2 CuTi- and Cu 2 MnAl-type). Basically, for all compounds, the Cu 2 MnAl-type structure is energetically more stable than Hg 2 CuTi-type structure at the equilibrium volume. The electronic structure calculations for Co 2 CrAl reveal that half-metallic (HM) character in Cu 2 MnAl-type structure, Co 2 CrGa show nearly HM behavior and Co 2 CrIn has a metallic character. The predicted total magnetic moment is [Formula: see text] for Co 2 CrX (X[Formula: see text]Al, Ga) which is in good convergence with the Slater–Pauling (SP) rule.