Abstract
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 Zn 1− x Cr x Se ( x=0.25, 0.5, 0.75 and 1.0). We find that Zn 1− x Cr x Se exhibits a half-metallic characteristic, and the ferromagnetic state is more favourable in energy than the antiferromagnetic state. The calculated total magnetic moment of Zn 1− x Cr x Se per Cr atom is 4.00 μ B, 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 Zn 1− x Cr x Se is discussed.
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