Ab initio study of point defects in magnesium oxide

Energetics of a variety of point defects in MgO have been considered from an ab initio perspective using density functional theory. The considered defects are isolated Schottky and Frenkel defects and interstitial pairs, along with a number of Schottky defects and di-interstitials. Comparisons were...

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Bibliographic Details
Main Authors: Christopher A. Gilbert, Steven Kenny, Roger Smith, E. Sanville
Format: Default Article
Published: 2007
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Online Access:https://hdl.handle.net/2134/11635
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