Title of article
Ab initio study of the structural, phonon, elastic and thermodynamic properties of the ordered Ge0.5Sn0.5 cubic alloy under high pressure
Author/Authors
Zhang، نويسنده , , Xudong and Ying، نويسنده , , Caihong and Quan، نويسنده , , Shanyu and Shi، نويسنده , , Guimei and Li، نويسنده , , Zhijie، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2012
Pages
5
From page
12
To page
16
Abstract
A theoretical investigation on the structural, phonon, elastic and thermodynamic properties of the ordered Ge0.5Sn0.5 cubic alloy has been conducted using the norm-conserving psudopotentials within the local density approximation in the frame of the density functional theory (DFT) and the density functional perturbation theory (DFPT) in the ABINIT code. We present that the ordered Ge0.5Sn0.5 cubic alloy in the zinc-blende phase keeps dynamically stable until 9 GPa. The elastic constants and thermodynamic quantities as a function of pressure and temperature are also reported.
Keywords
First-Principles Calculations , Phonon properties , Ge0.5Sn0.5 , elastic constants , Thermodynamics properties
Journal title
Computational Materials Science
Serial Year
2012
Journal title
Computational Materials Science
Record number
1689631
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