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Electronic and magnetic properties of diluted magnetic semiconductors Zn_(1-x) V_xSe in zincblende structure

机译：Electronic and magnetic properties of diluted magnetic semiconductors Zn_(1-x) V_xSe in zincblende structure

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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 Zn_(1-x)V_xSe. The region of stability of ZB and NiAs phases in Zn_(1-x)V _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, Zn _(0.5)V_(0.5)Se exhibits a complete half-metal characteristic and Zn_(0.25)V_(0.75)Se and Zn_(0.75)V_(0.25)Se are nearly half-metal compounds. The calculated total magnetic moment of Zn _(0.5)V_(0.5)Se compound is 3μ_B, an integer value, confirming its half-metallic characteristic. In Zn_(1-x)V_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 Zn_(1-x)V _xSe alloys was discussed.

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