Protonic defects in pure and doped La2Zr2O7 pyrochlore oxide
Journal article, 2009

Densi ty- functional calculations have been used to study protonic defects in stoichiometric and substituted La2Zr2O7 pyrochlore oxide. The preferred proton sites have been pinpointed in the stoichiometric material and their relative stability determined. Based on these results a continuous migration pathway that enables long-range transport is proposed. In addition, the interaction energies between protons and divalent Ba, Sr, Ca, and Mg dopants located on the La- and Zr-sites have been calculated. All interactions are found to be attractive; they are strong in the case of Ba and Mg and quite weak for Sr and Ca suggesting that samples acceptor doped with the latter two ions should show the highest proton conductivity.

pyrochlore oxides

defect clusters

first-principles calculations

DFT

point defects

La2Zr2O7

proton conductors

Author

Mårten Björketun

Chalmers, Applied Physics, Materials and Surface Theory

Christopher Knee

University of Gothenburg

Joakim Nyman

Chalmers, Applied Physics, Materials and Surface Theory

Göran Wahnström

Chalmers, Applied Physics, Materials and Surface Theory

Solid State Ionics

0167-2738 (ISSN)

Vol. 178 31-32 1642-

Subject Categories

Condensed Matter Physics

DOI

10.1016/j.ssi.2007.10.014

More information

Created

10/7/2017