Physical characteristics of Pb1-xAxSe (A=Fe, Mn, V) for spintronic applications

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 (E-g) 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 E-g 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 alpha (omega), extinction coefficient k (omega), refractive index n (omega) and reflectivity R (omega). The magnetic properties are calculated and it is computed that Pb0.75Mn0.25Se has greater magnetic moment (mu(B)) as compared to Pb0.75Fe0.25Se, and Pb0.75V0.25Se. All the results revealed the appropriateness of Pb(1-x)A(x)Se (A=Fe, Mn, V) materials for spinelectronics and optical gadgets.

Automated summary

The electronic, optical, and magnetic properties of Fe, Mn and V doped binary compound PbSe were studied using the FP-LAPW technique within DFT. The results showed that doping increased the band gap and the magnetic moment of the compound.