In this paper, the first principle investigations are performed to compute the electronic, optical, magnetic and thermoelectric (TE) features of Ba1-xMnxS (x= 6.25%, 12.5% and 25%) alloys by using density functional theory (DFT). The semiconductor behavior of pure BaS and half metallic ferromagnetic (HMF) nature of Ba1-xMnxS (x= 6.25%, 12.5% and 25%) is confirmed by investigating electronic band structure (EBS) with spin-resolved density of states (DOS). The MTot is mainly originated from Mn atom due to the presence of 3d-orbitals. In addition, the optical constants including refractive index, absorption and optical spectrum, reflectivity and dielectric function are analyzed in the span of 0-10 eV. It is found that the studied alloy operate within visible to ultraviolet (UV) energy range. Moreover, the TE properties such as figure of merit (ZT), power factor (PF), electrical and thermal conductivity are also calculated by using the BoltzTrap package. The high values of ZTof Ba1-xMnxS (x= 6.25%, 12.5% and 25%) qualify it for use in TE applications.The outcomes revealed the application of Ba1-xMnxS in spintronic and TE gadgets.
"The magnetic, electronic, and optical properties of Cr doped LaAlO3 are examined by Full Potential linearized augmented plane wave (FP-LAPW) method within Density functional theory (DFT). The pure compound (LaAlO3) is doped with different concentrations of chromium (Cr) to examine the doping effects on its characteristics. The calculations of band structure (BS) and density of states show Cr has major contribution while La, Al and O atoms have little involvement in the states near Fermi level. The magnetic features revealed that Cr plays major participation in ferromagnetic nature of LaCrxAl1-xO3. The results of electronic and optical revealed that the compound under study is suitable for spintronics and optoelectronics 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 (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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