A dipole polarizable potential for reduced and doped CeO<sub>2</sub>obtained from first principles
A dipole polarizable potential for reduced and doped CeO<sub>2</sub>obtained from first principles
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO2. 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 …