Abstract
The full-potential linearized-augmented plane wave (FP-LAPW) technique within Density functional theory (DFT) is used to compute the electronic, optical, and magnetic features of Fe, Mn and V doped binary compound PbSe. The effect of doping on energy band gap (Eg) and density of states (DOS) has been studied in detail. The computational results of DOS and band structure (BS) have confirmed that PbSe compound exhibit half-metallic ferromagnetic (HMF) nature. The Eg of PbSe binary compound is 0.16 eV which is enhanced up to 0.35, 0.23 and 0.54 eV after doping of Fe, Mn and V, respectively. Moreover, optical properties of Fe, Mn and V doped PbSe has been also studied in term of dielectric constants, absorption coefficient α (ω), extinction coefficient k (ω), refractive index n (ω) and reflectivity R (ω). The magnetic properties are calculated and it is computed that Pb0.75Mn0.25Se has greater magnetic moment (μB) as compared to Pb0.75Fe0.25Se, and Pb0.75V0.25Se. All the results revealed the appropriateness of Pb1-xAxSe (A=Fe, Mn, V) materials for spinelectronics and optical gadgets.
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