Migration of O vacancies in α-quartz:: The effect of excitons and electron holes -: art. no. 134102

被引：34

作者：

Song, JY ^{[1
]}

Corrales, LR

Kresse, G

Jónsson, H

机构：

[1] Univ Washington, Dept Chem 351700, Seattle, WA 98195 USA

[2] Pacific NW Natl Lab, EMSL, Richland, WA 99352 USA

[3] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.64.134102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have used density-functional theory and the nudged elastic-band method to calculate migration pathways and estimated the activation energy for the diffusion of oxygen vacancies in a-quartz. While the energy barrier for the diffusion of a neutral vacancy is very high, 4.1 eV, the binding of a triplet-state exciton to the vacancy lowers the barrier to 1.7 eV and the attachment of a hole lowers the barrier to 1.9 eV, making the vacancy mobile at commonly used annealing temperatures.

引用

页数：5

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