First-principles investigations on electronic, elastic and optical properties of XC (X=Si, Ge, and Sn) under high pressure

被引:95
|
作者
Hao, Aimin [1 ,2 ]
Yang, Xiaocui [3 ]
Wang, Xiaoming [4 ]
Zhu, Yan [4 ]
Liu, Xin [4 ]
Liu, Riping [5 ]
机构
[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
[2] Hebei Normal Univ Sci & Technol, Coll Phys & Chem, Qinhuangdao 066004, Peoples R China
[3] Baicheng Normal Coll, Dept Phys, Baicheng 137000, Peoples R China
[4] Hebei Normal Univ Sci & Technol, Coll Phys & Chem, Qinhuangdao 066004, Peoples R China
[5] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
基金
中国博士后科学基金; 中国国家自然科学基金;
关键词
ab initio calculations; Debye temperature; density functional theory; elastic constants; germanium compounds; high-pressure effects; lattice constants; silicon compounds; tin compounds; wide band gap semiconductors; THERMAL-EXPANSION; 1ST PRINCIPLES; TRANSFORMATION; SIMULATION; CONSTANTS;
D O I
10.1063/1.3478717
中图分类号
O59 [应用物理学];
学科分类号
摘要
An investigation on electronic, elastic, and optical properties of XC (X=Si, Ge, and Sn) under high pressure has been conducted using first-principles calculations based on density functional theory 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 these compounds is from zincblende-type (B3) to NaCl-type (B1) structure. 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. These results suggest technological applications of such materials in extreme environments. Debye temperatures of B3-SnC and B1-SnC are determined for the first time. (c) 2010 American Institute of Physics. [doi:10.1063/1.3478717]
引用
收藏
页数:6
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