Abstract
We present structural, magnetic and optical characteristics of , calculated through Wien2k code, by using full potential linearized augmented plane wave (FP-LAPW) technique. The optimization of the crystal structures have been done to compare the ferromagnetic (FM) and antiferromagnetic (AFM) ground state energies, to elucidate the ferromagnetic phase stability, which further has been verified through the formation and cohesive energies. Moreover, the estimated Curie temperatures Tc have demonstrated above room temperature ferromagnetism (RTFM) in . The calculated electronic properties have depicted that Mn- and Co-doped ZnTe behave as ferromagnetic semiconductors, while half-metallic ferromagnetic behaviors are observed in Fe- and Ni-doped ZnTe. The presence of ferromagnetism is also demonstrated to be due to both the p–d and s–d hybridizations between the host lattice cations and TM impurities. The calculated band gaps and static real dielectric constants have been observed to vary according to Penn’s model. The evaluated band gaps lie in near visible and ultraviolet regions, which make these materials suitable for various important device applications in optoelectronic and spintronic.
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