@article{c54894744c524d608a6614255261e371,
title = "Structure and dynamics of silicon-oxygen pairs and their role in silicon self-diffusion in amorphous silica",
abstract = "Based on gradient corrected periodic density functional theory calculations, we present the formation, structure, and diffusion of SiO pairs in a -SiO2. We find that a SiO pair preferentially undergoes transformation into an O vacancy through a twofold-coordinated Si atom. We determine the pathways for SiO pair→divalent Si→O vacancy transformation and divalent Si diffusion, along with O vacancy diffusion. Based on these results, we also discuss how the presence of SiO pairs can enhance Si self-diffusion in a -SiO2.",
author = "Kuo, {Chin Lung} and Sangheon Lee and Hwang, {Gyeong S.}",
note = "Funding Information: We acknowledge the National Science Foundation (Grant Nos. CAREER-CTS-0449373 and ECS-0304026), the Semiconductor Research Corporation (Grant No. 1413-001), and the Robert A. Welch Foundation (Grant No. F-1535) for their financial support. We would also like to thank the Texas Advanced Computing Center for use of their computing resources.",
year = "2008",
doi = "10.1063/1.2974757",
language = "English",
volume = "104",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics",
number = "5",
}