First-principles study on the concentrations of native point defects in high-dielectric-constant binary oxide materials

2008 ◽  
Vol 2 (5) ◽  
pp. 227-229 ◽  
Author(s):  
J. X. Zheng ◽  
G. Ceder ◽  
W. K. Chim
Keyword(s):  
Dielectric Constant ◽  
Point Defects ◽  
First Principles ◽  
High Dielectric Constant ◽  
Binary Oxide ◽  
Oxide Materials ◽  
Native Point Defects ◽  
First Principles Study ◽  
High Dielectric

scholarly journals First-principles study of native point defects in Bi2Se3

AIP Advances ◽  
2013 ◽  
Vol 3 (5) ◽  
pp. 052105 ◽  
Author(s):  
L. Xue ◽  
P. Zhou ◽  
C. X. Zhang ◽  
C. Y. He ◽  
G. L. Hao ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
First Principles Study

First-principles study of native point defects in ZnO

2000 ◽  
Vol 61 (22) ◽  
pp. 15019-15027 ◽  
Author(s):  
A. F. Kohan ◽  
G. Ceder ◽  
D. Morgan ◽  
Chris G. Van de Walle
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
First Principles Study

First-principles study on native point defects of cubic cuprite Ag2O

2016 ◽  
Vol 120 (21) ◽  
pp. 215707 ◽  
Author(s):  
Yuan Yin ◽  
Guangde Chen ◽  
Xiangyang Duan ◽  
Honggang Ye ◽  
Wentao Jin ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
First Principles Study

The native point defects in C14 Mg 2 Ca Laves phase: A first-principles study

2015 ◽  
Vol 65 ◽  
pp. 29-34 ◽  
Author(s):  
Lin Shao ◽  
Tao-Tao Shi ◽  
Jie Zheng ◽  
Xiong-Ze Pan ◽  
Bi-Yu Tang
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Laves Phase ◽  
Native Point Defects ◽  
First Principles Study

First-principles study of native point defects in hafnia and zirconia

2007 ◽  
Vol 75 (10) ◽  
Author(s):  
J. X. Zheng ◽  
G. Ceder ◽  
T. Maxisch ◽  
W. K. Chim ◽  
W. K. Choi
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
First Principles Study

The Structures and Electronic Properties of Composite Material (LaxAl1-X)2O3 from First-Principles Study

2012 ◽  
Vol 583 ◽  
pp. 158-161
Author(s):  
Hui Yu Yan ◽  
Yan Rui Guo ◽  
Qing Gong Song
Keyword(s):  
Dielectric Constant ◽  
Composite Material ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Calculation Method ◽  
High Dielectric Constant ◽  
First Principles Calculation ◽  
Al Content ◽  
High Dielectric

The structures and electronic properties of (LaxAl1-x)2O3 are studied by first-principles calculation method. The results show that the composite material (LaxAl1-x)2O3 tend to be in sixfold-coordinated structure when x0.7. (LaxAl1-x)2O3 is in disorder structure and get the minimum band gap when x equals about 0.7. It suggest that (LaxAl1-x)2O3 can be synthesized as high dielectric constant material by doping La2O3 with a lower Al dopant concentrations or by fabricating (LaxAl1-x)2O3 with rich Al content.

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