First-principles calculation for bowing parameter of wurtzite AlxGa1-xN

被引：24
|
作者：
Liou, BT [1 ]
Yen, SH
Kuo, YK
机构：
[1] Hsiuping Inst Technol, Dept Mech Engn, Taichung 412, Taiwan
[2] Natl Changhua Univ Educ, Dept Phys, Changhua 500, Taiwan
来源：
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING | 2005年 / 81卷 / 07期
关键词：
D O I：
10.1007/s00339-005-3236-y
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Numerical calculation based on first-principles is applied to study the structural characteristics and the band-energy properties of wurtzite AlxGa1-xN. The lattice constants obtained from the equilibrium energy are larger than those obtained from the Vegard's law. The deviation parameter is 0.040 +/- 0.005 angstrom for the a lattice constant and 0.125 +/- 0.009 angstrom for the c lattice constant. The band gap energy is overestimated with the Vegard's law. The bowing parameter of direct (indirect) band gap energy of 0.752 +/- 0.069 eV (0.889 +/- 0.057 eV) is obtained with the equilibrium lattice constants, and 0.352 +/- 0.046 eV (0.271 +/- 0.056 eV) is obtained with the lattice constants derived from the Vegard's law.
引用
收藏
页码：1459 / 1463
页数：5
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