Calculated defect formation energies as a function of distance from the BaO/MgO interface compared with image theory predictions
- 1 April 1994
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine A
- Vol. 69 (4) , 787-792
- https://doi.org/10.1080/01418619408242519
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.Keywords
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