First principles study of half-metallic ferromagnetism in zincblende Cd1−xVxSe

The structural, electronic and magnetic properties of zincblende (ZB) Cd1−xVxSe for different values of x were investigated using the full-potential linearized augmented plane wave plus local orbital (FPLAPW+lo) method based on spin-polarized density functional theory (DFT). It was confirmed that for all values of x, the ferromagnetic (FM) state is more stable than antiferromagnetic (AFM) state. The results show that Cd0.25V0.75Se and Cd0.5V0.5Se compounds exhibit a half-metallic (HM) characteristic while Cd0.75V0.25Se has nearly a HM nature. The obtained HM band gaps with EV-GGA have been considerably improved with respect to PBE-GGA scheme. The analysis of density of states (DOSs) curves confirms the hybridization between V d and Se p states in all compounds. The total magnetic moments of Cd0.25V0.75Se and Cd0.5V0.5Se compounds are 3μB (integer values), confirming their HM characteristic. Finally, the robustness of half-metallicity with changing the lattice parameters of Cd1−xVxSe alloys was discussed.