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Exploring the Excited States of Vacancy Defects in Silica
Published online by Cambridge University Press: 15 February 2011
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.
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- Copyright © Materials Research Society 1999