Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations

Density functional theory (DFT) and density functional perturbation theory (DFPT) calculations were used to investigate the vibrational and thermodynamic properties of orthorhombic stannate CaSnO3 compound. Our approach was based on the generalized gradient approximation with dispersion correction (...

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Principais autores: Barboza, Carlos Antonio, Moreira, E., Albuquerque, E.L., Fulco, U.L., Henriques, J.M., Araújo, A.I.
Formato: article
Idioma:eng
Publicado em: Elsevier
Assuntos:
Ab initio calculations
Raman spectroscopy
Phonon spectrum
Thermodynamics properties
Endereço do item:https://repositorio.ufrn.br/jspui/handle/123456789/25460
https://doi.org/10.1016/j.jpcs.2014.09.016
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https://repositorio.ufrn.br/jspui/handle/123456789/25460
https://doi.org/10.1016/j.jpcs.2014.09.016

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