JIA Qian, DU Yingyan, DU Chengxu, CHEN Ting, LIU Jiao, YU Yue, ZHANG Hengyuan, LIU Ming, WU Zhimin
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In this paper, the geometry structures of Li1±y(Zn1-xVx)P (x=0, 0.0625; y=0, 0.0625) were optimized by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology based upon the density function theory. Then the electronic structures, formation energies, half metallicity, magnetism and optical properties were calculated and analyzed. The results reveal that the separation of spin and charge injection mechanisms could be achieved in LiZnP semiconductor, and the magnetic and electrical properties of diluted magnetic semiconductor would be regulated respectively by V doping and Li stoichiometry. The spin polarized impurity band introduced by single doping V showed strong half-metallicity, and sp-d orbital hybridization made the system have 2.92 μB magnetic moment. And the properties of the systems were also influenced by the stoichiometry of Li. In the Li-deficiency compounds, the half metallicity and magnetism became weakened, while the Curie temperature was the highest. But for the Li-excess compounds, the hybridization was enhanced, the forming energy was the lowest, and the conductivity and magnetism were the strongest because of the enhancing of sp-d hybridization.