Etude des Propriétés Structurales, Elastiques, Electronique et Thermodynamiques de composé solide SrTiO3

Abstract

Abstract In this work, we have calculated the structural, elastic and thermodynamic properties of SrTiO3 compound by using the density functional theory (DFT) with the Perdew-BurkeErnzerhof (PBE) methods. The elastic constants, bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio  are also computed. The calculated elastic constants of the SrTiO3 compound in cubic structure verify the stability criteria, indicating the relative mechanical stability of this compound. In addition, the values obtained for the elastic constants are in good agreement with other theoretical and experimental results. We ended our study with the thermodynamic properties of SrTiO3, such as the thermal expansion coefficient (α) and heat capacity (CV) of this compound, which are estimated in the temperature range of 0 to 1200 K. Finally, the results obtained for the compound were analyzed and discussed. Keywords: DFT, SrTiO3, elastic and thermodynamic properties.