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...
Hlavní autoři: | Burbano, M, Marrocchelli, D, Yildiz, B, Tuller, H, Norberg, S, Hull, S, Madden, P, Watson, G |
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Médium: | Journal article |
Jazyk: | English |
Vydáno: |
2011
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