Impact of doping on the ionic conductivity of ceria: A comprehensive model

Hao Wang, Alexander Chroneos, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


Doped ceria is considered as an electrolyte for solid oxide fuel cell applications. The introduction of dopants in the ceria lattice will affect its electronic structure and, in turn, its ionic conductivity. Simulation of these issues using density functional theory becomes complicated by the random distribution of the constituent atoms. Here we use the generalized gradient approximation with on-site Coulomb interaction in conjunction with the special quasirandom structures method to investigate 18.75% and 25% Y, Gd, Sm, Pr, and La doped ceria. The calculated lattice constants and O migration energies allow us to explain the behavior of the conductivity as obtained in experiments.
Original languageEnglish (US)
Pages (from-to)224705
JournalThe Journal of Chemical Physics
Issue number22
StatePublished - Jun 13 2013

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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