First principles study of the structural, elastic and thermodynamic properties of the cubic perovskite-type SrTiO3
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Date
2018-12
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Publisher
Université de M'sila
Abstract
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.
Description
Keywords
density fonctional theory, perovskite oxides, SrTiO3, first principles calculation, elastic constant, thermodynamic propert