Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

Autor(es)

Maul, J. ^{[1, 2, 3, 4]} ; Santos, I. M. G. ^[2] ; Sambrano, J. R. ^[1] ; Erba, A. ^{[3, 4]}

Afiliação do(s) autor(es)

^[1] Sao Paulo State Univ, INCTMN UNESP, Grp Modelagem & Simulacao Mol, BR-17033360 Bauru, SP - Brazil

^[2] Univ Fed Paraiba, INCTMN UFPB, Lab Combustiveis & Mat, BR-58051900 Joao Pessoa, PB - Brazil

^[3] Univ Turin, Dipartimento Chim, Via Giuria 5, I-10125 Turin - Italy

^[4] Ctr Excellence, NIS, Nanostruct Interfaces & Surfaces, Via Giuria 5, I-10125 Turin - Italy

• Tipo de documento: Artigo Científico
• Fonte: THEORETICAL CHEMISTRY ACCOUNTS; v. 135, n. 2 JAN 28 2016.
• Citações Web of Science: 8

Resumo

Structural, elastic and thermodynamic properties of the orthorhombic CaSnO3 perovskite are theoretically investigated at the ab initio level as a function of temperature and pressure. Harmonic and quasi-harmonic lattice dynamical calculations are performed with the Crystal program, by explicitly accounting for thermal expansion effects and by exploring the effect of several DFT functionals. The anisotropic, directional elastic response of the system is characterized up to 20 GPa of pressure. The thermal lattice expansion and elastic bulk modulus are described at simultaneous temperatures up to 2000 K and pressures up to 20 GPa. The Gibbs free energy of formation of CaSnO3 from CaO and SnO2 as a function of temperature is also addressed by means of fully converged phonon dispersion calculations on the three systems. (AU)

• Processo FAPESP: 13/19289-0 - Oxi-redução de gases pelo catalisador TiO2 dopado com átomos de CE: um estudo computacional
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs