Ab initio modelling of defects in oxides
Two materials, magnesium oxide and magnesium aluminate spinel, have been studied using the ab initio methodology, density functional theory. In the case of MgO, energetics of a variety of point defects were considered. These defects were isolated Schottky and Frenkel defects and interstitial pairs,...
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Loughborough University
2009
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| Online Access: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.507336 |