Phononic and thermodynamic properties of the sulvanite compounds: A first-principles study
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- 作者：W.F. Espinosa-Garcí ; a<sup>asup><sup> ; sup><sup>bsup><sup> ; sup><sup>william.espinosa@usmed.edu.co" class="auth_mail" title="E-mail the corresponding authorsup> ; C. Valencia-Balví ; n<sup>csup><sup> ; sup><sup>camilovalencia@itm.edu.co" class="auth_mail" title="E-mail the corresponding authorsup> ; J.M. Osorio-Guillé ; n<sup>asup><sup> ; sup><sup>csup><sup> ; sup><sup>mario.osorio@udea.edu.co" class="auth_mail" title="E-mail the corresponding authorsup>
- 关键词：Sulvanite ; Phonons ; Thermodynamic properties ; Raman ; First-principles calculations
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：113
- 期：Complete
- 页码：275-279
- 全文大小：927 K
文摘
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Phonon dispersion relations including the LO/TO splitting are calculated.
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The phonon frequencies at Gamma are published for the first time.
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The thermodynamic properties were calculated in the quasi-harmonic approximation.