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A dipole polarizable potential for reduced and doped CeO(2) obtained from first principles.

Abstract:

In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO(2). We use a dipole polarizable potential (DIPPIM: the dipole polarizable ion model) and optimize its parameters by fitting them to a series of density functional theory calculations. The resulting potential was tested by calculating a series of fundamental properties for CeO(2) and by comparing them against experimental values. The values for all the calculated properties (th...

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Publication status:
Published

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Authors


Burbano, M More by this author
Marrocchelli, D More by this author
Tuller, HL More by this author
Norberg, ST More by this author
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Journal:
Journal of physics. Condensed matter : an Institute of Physics journal
Volume:
23
Issue:
25
Pages:
255402
Publication date:
2011-06-05
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
URN:
uuid:dd187ed9-d33c-4766-917c-e9c9873ee7d4
Source identifiers:
369738
Local pid:
pubs:369738

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