Open AccessImpact of doping on the ionic conductivity of ceria: A comprehensive model
Author(s) -
Hao Wang,
A. Chroneos,
Udo Schwingenschlögl
Publication year - 2013
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4809986
Subject(s) - coulomb , ionic conductivity , conductivity , electrolyte , doping , materials science , lattice (music) , density functional theory , dopant , ionic bonding , lattice constant , condensed matter physics , chemical physics , oxide , solid oxide fuel cell , statistical physics , ion , chemistry , computational chemistry , physics , quantum mechanics , electrode , optoelectronics , acoustics , diffraction , metallurgy , electron
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
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