A dipole polarizable potential for reduced and doped CeO(2) obtained from first principles.
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...
| Main Authors: | , , , , , , , |
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| Format: | Journal article |
| Sprog: | English |
| Udgivet: |
2011
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