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• W2072841696 endingPage "636" @default.
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• W2072841696 abstract "First-principles calculations are performed to investigate the structural, elastic, electronic and thermal properties of the cubic perovskite-type BaSnO3. The ground-state properties are in agreement with experimental data. The independent elastic constants, C11, C12 and C44, are calculated from direct computation of stresses generated by small strains. A linear pressure dependence of the elastic stiffnesses is found. From the theoretical elastic constants, we have computed the elastic wave velocities along [100], [110] and [111] directions. The shear modulus, Young's modulus, Poisson's ratio, Lamé’s coefficients, average sound velocity and Debye temperature are estimated in the framework of the Voigt-Reuss-Hill approximation for ideal polycrystalline BaSnO3 aggregate. Using the sX-LDA for the exchange-correlation potential, the calculated indirect fundamental band gap value is in very good agreement with the measured one. The analysis of the site-projected l-decomposed density of states, charge transfer and charge density shows that the bonding is of ionic nature. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature effect on the lattice constant, bulk modulus, thermal expansion coefficient, heat capacity and Debye temperature is calculated." @default.
• W2072841696 created "2016-06-24" @default.
• W2072841696 creator A5045888395 @default.
• W2072841696 creator A5053213019 @default.
• W2072841696 date "2010-04-01" @default.
• W2072841696 modified "2023-10-17" @default.
• W2072841696 title "Structural, elastic, electronic and thermal properties of the cubic perovskite-type BaSnO3" @default.
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• W2072841696 doi "https://doi.org/10.1016/j.solidstatesciences.2010.01.020" @default.
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