Ab-initio modelling of defects in MgO

The energetics of the key defects that are observed to occur during simulations of radiation damage in MgO are analysed using density functional theory. The results are compared with those from the empirical potentials used to carry out the radiation damage studies. The formation energies of vacanci...

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Bibliographic Details
Main Authors: Christopher A. Gilbert, Roger Smith, Steven Kenny
Format: Default Article
Published: 2007
Subjects:
Geochemistry not elsewhere classified
Other mathematical sciences not elsewhere classified
Magnesium oxide
Defects
Geochemistry
Mathematical Sciences not elsewhere classified
Online Access:https://hdl.handle.net/2134/11639
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