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Original Articles

Calculated defect formation energies as a function of distance from the BaO/MgO interface compared with image theory predictions

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Pages 787-792 | Received 29 Sep 1993, Accepted 25 Oct 1993, Published online: 27 Sep 2006
 

Abstract

Anion and cation vacancy formation energies are calculated at the near interface region of the BaO(100)/MgO(100) interface. Image theory has been shown to correctly calculate the behaviour of vacancies approaching an MgO(100) surface. However, we show it fails to predict the behaviour of vacancies near the BaO(100)/MgO(100) interface. This is attributed to the misfit between the two materials.

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