压缩性
拉曼光谱
静水压力
声子
不稳定性
材料科学
流体静力平衡
结构稳定性
密度泛函理论
从头算
凝聚态物理
热力学
物理
机械
光学
结构工程
量子力学
工程类
作者
A. Múñoz,P. Rodríguez‐Hernández
出处
期刊:Crystals
[MDPI AG]
日期:2022-12-24
卷期号:13 (1): 29-29
标识
DOI:10.3390/cryst13010029
摘要
We present here an ab initio study under the framework of the Density Functional Theory of the Ca3Y2Ge3O12 garnet. Our study focuses on the analysis of the structural, electronic, dynamic, and elastic properties of this material under hydrostatic pressure. We report information regarding the equation of state, the compressibility, and the structural evolution of this compound. The dynamical properties and the evolution under pressure of infrared, silent, and Raman frequencies and their pressure coefficients are also presented. The dependence on the pressure of the elastic constants and the mechanical and elastic properties are analyzed. From our results, we conclude that this garnet becomes mechanically unstable at 45.7 GPa; moreover, we also find evidence of soft phonons at 34.4 GPa, showing the dynamical instability of this compound above this pressure.
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