A first principles investigation on the structural, phonon, elastic and thermodynamic properties of the Si0.5Sn0.5 cubic alloy

作者：Zhang Xudong^*; Ying Caihong; Quan Shanyu; Shi Guimei; Li Zhijie

来源：Solid State Communications, 2012, 152(11): 955-959.

DOI：10.1016/j.ssc.2012.03.017

• Si0.5Sn0.5
• Phonon properties
• Elastic constants
• Thermodynamics properties

An investigation on the structural, phonon, elastic and thermodynamic properties of the Si0.5Sn0.5 cubic alloy has been conducted using the norm-conserving pseudopotentials 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. Our results demonstrate that the Si0.5Sn0.5 cubic alloy in the zinc-blende phase keeps dynamically stable until 8 GPa. The elastic constants and thermodynamic quantities as a function of pressure and/or temperature are also presented.

• 出版日期2012-6
• 单位沈阳工业大学