Electronic and magnetic properties of diluted magnetic semiconductors in zincblende structure

The full-potential linearized augmented plane wave plus local orbital (FPLAPW + lo) method based on spin-polarized density functional theory (DFT) was used in order to investigate the structural, electronic and magnetic properties of ordered dilute ferromagnetic semiconductors Zn1−xV xSe. The region of stability of ZB and NiAs phases in Zn1−xV xSe alloys has been introduced by calculating the heat of formation for x different values. It was confirmed that for all x values, the ferromagnetism structure is more stable than antiferromagnetism in both phases. The results showed that in the ZB phase, VSe exhibits a metallic nature, Zn0.5V 0.5Se exhibits a complete half-metal characteristic and Zn0.25V 0.75Se and Zn0.75V 0.25Se are nearly half-metal compounds. The calculated total magnetic moment of Zn0.5V 0.5Se compound is 3 μ B , an integer value, confirming its half-metallic characteristic. In Zn1−xV xSe alloys the atomic magnetic moments mainly arise from the V atom with a little contribution from the Se and Zn atoms. The robustness of half-metallicity with respect to the variation of lattice parameters of Zn1−xV xSe alloys was discussed.