Abstract
Structure, mechanical and electronic properties of ternary Zn0.75M0.25Te (M = Fe, Co and Ni) diluted magnetic semiconductor system has been studied by first principles approach. Theoretical results revealed that the structure of all three alloys was stable in ferromagnetic phase. The enthalpies of formation were negative which also confirmed the structural stability of all three alloys in ferromagnetic phase. For Zn0.75M0.25Te (M = Fe, Co, Ni) alloys, the equilibrium lattice constants decreased from Fe to Ni. The band structure calculations showed that the Zn0.75M0.25Te (M = Fe, Co, Ni) alloys exhibit ferromagnetic semiconductor behavior. The energy band gap (Eg) increased from 2.19 eV to 2.33 eV with the addition of 25%M (M = Fe, Co, Ni) in Zn0.75M0.25Te alloys. For Zn0.75M0.25Te (M = Fe, Co, Ni) alloys, the magnetic moments of magnetic ions (Fe, Co, Ni) decreased from Fe to Ni, whereas small local magnetic moments were also found to appear at the non-magnetic (Zn and Te) atomic sites due to p-d hybridization.
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