E' CENTERS IN TRIDYMITE SILICON DIOXIDE - A THEORETICAL-STUDY

被引：7
|
作者：
CHU, AX
FOWLER, WB
机构：
[1] Department of Physics, Lehigh University, Bethlehem
来源：
PHYSICAL REVIEW B | 1991年 / 43卷 / 11期
关键词：
D O I：
10.1103/PhysRevB.43.9199
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The tridymite form of silicon dioxide has two inequivalent oxygen locations. Our modified intermediate neglect of differential overlap calculations show that E' centers associated with the two oxygen vacancy sites differ in energy by about 0.1 eV. A saddle-shaped energy barrier of about 2 eV on the reaction path separates these two sites. Our calculations also suggest that compression along the C axis of the tridymite might be able to create biased quenching of E' centers when free carriers are available. The relaxation of the clusters is analyzed in terms of changes in the electron occupancies before and after the relaxation.
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页码：9199 / 9205
页数：7
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