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: | , , , , , , , |
|---|---|
| Médium: | Journal article |
| Jazyk: | English |
| Vydáno: |
2011
|