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

被引：54
|
作者：
Moreira, E. [1 ]
Barboza, C. A. [2 ]
Albuquerque, E. L. [2 ]
Fulco, U. L. [2 ]
Henriques, J. M. [3 ]
Araujo, A. I. [3 ]
机构：
[1] Univ Fed Rural Semi Arido, Dept Ciencias Exatas Tecnol & Humanas, YR-59515000 Angicos, RN, Brazil
[2] Univ Fed Rio Grande do Norte, Dept Biofis & Farmacol, BR-59072970 Natal, RN, Brazil
[3] Univ Fed Campina Grande, Ctr Educ & Saude, BR-58175000 Cuite, PB, Brazil
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2015年 / 77卷
关键词：
Ab initio calculations; Raman spectroscopy; Phonon spectrum; Thermodynamics properties; GENERALIZED GRADIENT APPROXIMATION; TRANSPARENT; PEROVSKITE; FILMS; SCATTERING; EXCHANGE; PHONONS; OXIDES;
D O I：
10.1016/j.jpcs.2014.09.016
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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. (C) 2014 Elsevier Ltd. All rights reserved.
引用
收藏
页码：85 / 91
页数：7
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