Browsing by Author "Hiadsi Said"

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    FP-LAPW study of Structural, Electronic properties of perovskite: Hybrid Functionals Investigations
    (University Of Eloued جامعة الوادي, 2020-02-23) Djabri, Khaoula; Hiadsi Said; Elchikh Mokhtar; Fouddad Fatma Zohra
    The study of structural, electronic and optical properties of EuAlO3 cubic perovskite is carried out by full-potential linearized augmented plane wave (FP-LAPW) + On-site hybrid method within density functional theory (DFT). The exchange-correlation potential was treated with a solid version of the generalized gradient approximation of GGA-PBEsol to calculate the total energy. Moreover, GGA-PBEsol+U based potential and hybrid exchange-correlation functional were also used for the electronic and optical properties. Quantities such as the lattice parameter are consistent with the available data. The spin-polarized electronic band structure and the calculated density of states, by GGA+U, show that the studied compound has a half-metallic behavior while the hybrid method shows that it is a semiconductor
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    Low temperature study of the structural, electronic and thermoelectric behaviors of PbS lead chalcogenide
    (university Of Eloued جامعة الوادي, 2020-02-23) Fouddad Fatma Zohra; Hiadsi Said; Bouzid Latifa; Djabri Khaoula
    This paper aims to investigate the structural, electronic and thermoelectric properties of lead sulfide using the first principles calculations. The exchange-correlation potential is treated by two approximations, the local density approximation (LDA) and the generalized gradient approximation (GGA) to calculate the structural and electronic properties. The thermoelectric properties of PbS sample are well predicted by the exchange-correlation potential GGA. The calculated band structure, the density of states (DOS) and electron density shows that lead sulfide is a semiconductor with gap energy of 0.082 and 0.47eV. Finally, temperature dependent thermoelectric properties like electrical and thermal conductivity, Seebeck coefficient and power factor were calculated in detail by employing the Boltzmann transport theory under the BoltzTraP code. The PbS compound has a large power factor at high temperature with a positive Seebeck coefficient which indicates that lead sulfide is p-type semiconductor, and major carrier is predominated by holes. Therefore, it reveals that PbS can be used as promising materials for high potential thermoelectri