A DFT study of the electronic and magnetic properties of Cu2Cr1−xVxGa alloys

Abstract

We have investigated the electronic and magnetic properties of the doped Heusler alloys Cu2Cr[Formula: see text]V[Formula: see text]Ga ([Formula: see text], 0.5, and 1) using first-principles density functional theory within the generalized gradient approximation scheme. Lattice constants of all phases were determined, and the absence of energy gap in both the spin channels predicts that the materials are metallic. The calculated formation energies are negative, indicating stability of these compounds. Electronic structure and magnetic behavior are reported for the first time for the Cu2Cr[Formula: see text]V[Formula: see text]Ga alloy. It was found that the alloys are ferromagnetic, and metallic witch is confirmed by GGA[Formula: see text]U calculation.