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Analysis of computational EELS modelling results for MgO-based systems

Abstract:

The ab-initio density functional theory (DFT) code CASTEP was used to model oxygen K edges in various magnesium oxide systems. Firstly, for the bulk material the process of geometry optimisation was carried out. Predicted oxygen K edges were found for a single cell with experimental lattice parameters, and parameters obtained after geometry optimisation, both with single electron core-holes in place. After geometry optimisation, a different predicted result was obtained, although it was quali...

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Publication status:
Published

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Authors


Seabourne, CR More by this author
Vaughan, G More by this author
Brydson, R More by this author
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Journal:
ULTRAMICROSCOPY
Volume:
110
Issue:
8
Pages:
1059-1069
Publication date:
2010-07-05
DOI:
ISSN:
0304-3991
URN:
uuid:33dea81a-9f4b-4503-a114-46bc6dd486f6
Source identifiers:
202833
Local pid:
pubs:202833

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