A first-principle analysis on the properties of MgxZn1-xO alloys

被引：0
|
作者：
Xiong, Deping [1 ]
Tang, Xingui [1 ]
Zhao, Weiren [1 ]
Cheng, Tiedong [1 ]
Liu, Qiuxiang [1 ]
机构：
[1] Guangdong Univ Technol, Sch Phys & Optoelect Engn, Guangzhou 510006, Guangdong, Peoples R China
来源：
JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS | 2014年 / 16卷 / 11-12期
关键词：
MgZnO; First-principle calculation; Band-gap;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A first-principle calculation is used to simulate the variation of lattice constant, total energy, and band -gap of hexagonal and cubic MgxZn1-xO alloys with different Mg composition. The calculated results show the lattice constant c and the ratio c/a decrease gradually for hexagonal MgxZn1-xO with Mg composition increasing, the total energy of hexagonal MgxZn1-xO alloys is lower than, equal to, and larger than that of the cubic one, respectively, the phase transition may occur with Mg composition is 0,79. In addition, the band-gap of hexagonal MgxZn1-xO has a bowing parameter of 0.38eV and 0.51eV for ordered and random structure.
引用
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页码：1290 / 1294
页数：5
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