Theoretical studies of native defects in cubic boron nitride

被引：25
|
作者：
Piquini, P
Mota, R
Schmidt, TM
Fazzio, A
机构：
[1] UNIV FED UBERLANDIA,DEPT CIENCIAS FIS,BR-38400902 UBERLANDIA,MG,BRAZIL
[2] UNIV SAO PAULO,INST FIS,BR-05389970 SAO PAULO,BRAZIL
来源：
PHYSICAL REVIEW B | 1997年 / 56卷 / 07期
关键词：
D O I：
10.1103/PhysRevB.56.3556
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We have studied the electronic and structural properties of native defects in cubic boron nitride (nitrogen vacancy, boron antisite, and oxygen substitutional) using all-electron first-principles total-energy calculations. We find that all defects introduce a deep state above the middle-energy gap. These defects present a C-3 upsilon-local symmetry. In the case of nitrogen vacancy the possibility of the F-center formation is discussed.
引用
收藏
页码：3556 / 3559
页数：4
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