First-principles study of half-metallic ferromagnetism in Zn1−xCrxSe

The first-principles full-potential linearized augmented plane-wave method within the generalized gradient approximation for the exchange–correlation functional is used to investigate the structural, electronic and magnetic properties of Zn1−xCrxSe (x=0.25, 0.5, 0.75 and 1.0). We find that Zn1−xCrxSe exhibits a half-metallic characteristic, and the ferromagnetic state is more favourable in energy than the antiferromagnetic state. The calculated total magnetic moment of Zn1−xCrxSe per Cr atom is 4.00 μB, which mainly arises from the Cr atom with a little contribution from the Se and Zn atoms. Furthermore, the robustness of half-metallicity with respect to the variation of lattice constants of Zn1−xCrxSe is discussed.