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Exploring the Excited States of Vacancy Defects in Silica

Published online by Cambridge University Press:  15 February 2011

J. Song ,
L. R. Corrales  and
H. Jònsson
J. Song
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352
L. R. Corrales
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352
H. Jònsson
Affiliation:
Department of Chemistry, The University of Washington, Seattle, WA 98195
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Abstract

A study of vacancy defect formation is carried out using a density functional theory molecular dynamics simulation methodology. The objective is to study the effects of electronic excitations in crystalline and non-crystalline silica polymorphs. We present an initial study focusing on the formation energetics of distinct oxygen vacancy defect states in α-quartz.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 540: Symposium N / Microstructural Processes in Irradiated Materials , 1998 , 379
Copyright
Copyright © Materials Research Society 1999

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References

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