The structures and electronic properties of composite material (LaxAl1-x)2O3 from first-principles study

被引：0
|
作者：
Yan, Huiyu [1 ]
Guo, Yanrui [1 ]
Song, Qinggong [1 ]
机构：
[1] Civil Aviat Univ China, Coll Sci, Tianjin 300300, Peoples R China
来源：
ADVANCED COMPOSITE MATERIALS AND MANUFACTURING ENGINEERING | 2012年 / 583卷
关键词：
high dielectric constant material; phase transition; first-principles; HIGH-K-GATE; DIFFRACTION; ALPHA-AL2O3; LA2O3; LA;
D O I：
10.4028/www.scientific.net/AMR.583.158
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structures and electronic properties of (LaxAl1-x)(2)O-3 are studied by first-principles calculation method. The results show that the composite material (LaxAl1-x)(2)O-3 tend to be in sixfold-coordinated structure when x<0.7, while in sevenfold-coordinated structure when x>0.7. (LaxAl1-x)(2)O-3 is in disorder structure and get the minimum band gap when x equals about 0.7. It suggest that (LaxAl1-x)(2)O-3 can be synthesized as high dielectric constant material by doping La2O3 with a lower Al dopant concentrations or by fabricating (LaxAl1-x)(2)O-3 with rich Al content.
引用
收藏
页码：158 / 161
页数：4
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