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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id	ri-123456789-25460
record_format	dspace
spelling	ri-123456789-254602021-11-11T19:07:46Z Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations Barboza, Carlos Antonio Moreira, E. Albuquerque, E.L. Fulco, U.L. Henriques, J.M. Araújo, A.I. Ab initio calculations Raman spectroscopy Phonon spectrum Thermodynamics properties 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 (GGA+D), considering the norm-conserved pseudopotentials. The phonon dispersion relation as well as theoretical peaks of the infrared (IR) and Raman spectrum in the frequency range of 100–800 cm−1 was analyzed and assigned. The thermodynamic potentials and the specific heat at constant volume of the CaSnO3 compound are also calculated, whose dependence with the temperature are discussed. 2018-06-19T14:02:06Z 2018-06-19T14:02:06Z 2015-02 article BARBOZA, Carlos Antonio et al. Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations. Journal of Physics and Chemistry of Solids, v. 77, p. 85-91, 2015. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0022369714002376?via%3Dihub>. Acesso em: 04 abr. 2018. 0022-3697 https://repositorio.ufrn.br/jspui/handle/123456789/25460 https://doi.org/10.1016/j.jpcs.2014.09.016 eng Acesso Aberto application/pdf Elsevier
institution	Repositório Institucional
collection	RI - UFRN
language	eng
topic	Ab initio calculations Raman spectroscopy Phonon spectrum Thermodynamics properties
spellingShingle	Ab initio calculations Raman spectroscopy Phonon spectrum Thermodynamics properties Barboza, Carlos Antonio Moreira, E. Albuquerque, E.L. Fulco, U.L. Henriques, J.M. Araújo, A.I. Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
description	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 (GGA+D), considering the norm-conserved pseudopotentials. The phonon dispersion relation as well as theoretical peaks of the infrared (IR) and Raman spectrum in the frequency range of 100–800 cm−1 was analyzed and assigned. The thermodynamic potentials and the specific heat at constant volume of the CaSnO3 compound are also calculated, whose dependence with the temperature are discussed.
format	article
author	Barboza, Carlos Antonio Moreira, E. Albuquerque, E.L. Fulco, U.L. Henriques, J.M. Araújo, A.I.
author_facet	Barboza, Carlos Antonio Moreira, E. Albuquerque, E.L. Fulco, U.L. Henriques, J.M. Araújo, A.I.
author_sort	Barboza, Carlos Antonio
title	Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
title_short	Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
title_full	Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
title_fullStr	Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
title_full_unstemmed	Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
title_sort	vibrational and thermodynamic properties of orthorhombic casno3 from dft and dfpt calculations
publisher	Elsevier
publishDate	2018
url	https://repositorio.ufrn.br/jspui/handle/123456789/25460 https://doi.org/10.1016/j.jpcs.2014.09.016
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Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations

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