Browsing by Author "Benyettou, Samia"

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    First principles study of the structural, elastic and thermodynamic properties of the cubic perovskite-type SrTiO3
    (Université de M'sila, 2018-12) Benyettou, Samia
    Structural, elastic modulus for the SrTiO3 crystal in the cubic (Pm3m) phase were calculated by the first-principles calculations using the plane wave pseudo potential calculations (PP-PW) im-plemented in the ABINIT package within density functional theory and the generalized gradient approximation based on the Perdew–Burke–Ernzerhof (PBE-GGA) functional. The thermody-namic properties have been investigated by using the GIBBS program, which is based on the qua-si-harmonic model of Debye. The structural parameters (lattice constant, bulk modulus), mechanical (elastic constant, Young’s Modulus, shear modulus and Poisson’s ratio), thermodynamic properties (the variation of the volume, bulk modulus and thermal expansion coefficient, heat capacity at constant volume CV, heat capacity at constant pressure CP and entropy) as function of temperature of the SrTiO3 cubic phase, are studied. The results of our simulations are discussed and compared to experi-mental and theoretical results when available.