First-principles study of structural stability and elastic properties of the ordered SiO.5Ge0.5 alloy under high pressure

An investigation on electronic and elastic properties of the ordered SiO.5Ge0.5 alloy under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the...

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Published inPhysica Status Solidi (b) Vol. 248; no. 5; pp. 1135 - 1138
Main Authors Hao, Aimin, Zhang, Lixin, Gao, Zhongming, Zhu, Yan, Riping, Liu
Format Journal Article
LanguageEnglish
Published 01.05.2011
Subjects
Density functional theory
Elastic constants
Electronics
Lattice parameters
Mathematical analysis
Plane waves
Pressure casting
Silicon dioxide
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Summary:An investigation on electronic and elastic properties of the ordered SiO.5Ge0.5 alloy under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced structure transition of the ordered SiO.5Ge0.5 alloy is from the Fd3m (SiO.5Ge0.5-I) to I41/amd (SiO.5Ge0.5-II) phase. The calculated lattice constants and transition pressures are reported, which are in good agreement with the available experimental results and the previous theoretical data. The elastic constants and anisotropy as a function of pressure are presented.
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ISSN:1521-3951
DOI:10.1002/pssb.201000745