Electronic and magnetic properties of diluted magnetic semiconductors Zn1−xVxSe 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 xx different values. It was confirmed that for all xx 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 3μB, 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.

► The NiAs phase is stable for the V composition nearly less than 50%.
► In all compounds the FM state is more stable than AFM state in both phases.
► In ZB phase, Zn0.5V 0.5Se has a complete half-metallic (HM) characteristic.
► Zn0.25V 0.75Se and Zn0.75V 0.25Se are nearly half-metal compounds.
► HM nature is found in 5.74, 5.46 and 5.87 Å for x=0.25x=0.25, 0.5 and 0.75 respectively.