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

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...

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Dettagli Bibliografici
Autori principali:	Burbano, M, Marrocchelli, D, Yildiz, B, Tuller, H, Norberg, S, Hull, S, Madden, P, Watson, G
Natura:	Journal article
Lingua:	English
Pubblicazione:	2011

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