Pressure Effect of the Vibrational and Thermodynamic Properties of Chalcopyrite-Type Compound AgGaS<sub>2</sub>: A First-Principles Investigation

Pressure Effect of the Vibrational and Thermodynamic Properties of Chalcopyrite-Type Compound AgGaS<sub>2</sub>: A First-Principles Investigation

To explore the structural, vibrational, and thermodynamic properties of the chalcopyrite-type compound AgGaS<sub>2</sub> under pressure, we applied hydrostatic pressure to the relaxed compound based on the first principles calculation and quasi-harmonic approximation. The structural para...

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Bibliographic Details
Main Authors: Jianhui Yang, Qiang Fan, You Yu, Weibin Zhang
Format: Article
Language:English
Published: MDPI AG 2018-11-01
Series:Materials
Subjects:
Ag-based chalcopyrite type compound
first principles
lattice dynamics
thermodynamic properties
Online Access:https://www.mdpi.com/1996-1944/11/12/2370

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