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Pressure Effect of the Vibrational and Thermodynamic Properties of Chalcopyrite-Type Compound AgGaS(2): A First-Principles Investigation

To explore the structural, vibrational, and thermodynamic properties of the chalcopyrite-type compound AgGaS(2) under pressure, we applied hydrostatic pressure to the relaxed compound based on the first principles calculation and quasi-harmonic approximation. The structural parameters, including lat...

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Detalles Bibliográficos
Autores principales:	Yang, Jianhui, Fan, Qiang, Yu, You, Zhang, Weibin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6316902/ https://www.ncbi.nlm.nih.gov/pubmed/30486236 http://dx.doi.org/10.3390/ma11122370

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