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...

詳細記述

書誌詳細
主要な著者: Burbano, M, Marrocchelli, D, Yildiz, B, Tuller, H, Norberg, S, Hull, S, Madden, P, Watson, G
フォーマット: Journal article
言語:English
出版事項: 2011