Defects, dopants, and protons in LaNbO4

Glenn C Mather, Craig A J Fisher, M Saiful Islam

Research output: Contribution to journalArticlepeer-review

61 Citations (SciVal)


Simulation methods have been used to investigate the energetics of defect formation, dopant solution, water incorporation, and defect clustering in the high-temperature proton conductor LaNbO4. The interatomic potential model successfully reproduces the observed tetragonal scheelite-type structure of LaNbO4. Formation of an oxygen vacancy, required for protonation, is accompanied by significant local relaxation leading to an [Nb 2O7]4- group. The most favorable dopant solution energies are found for Ca2+ and Sr2+ on the La site. Dopant-vacancy association is predicted to occur for a wide range of divalent dopants on the La site and tetravalent dopants on the Nb site. Dopant-proton association is also predicted to occur for the range of dopants studied. The lowest M/ - OH• binding energy is found for Ca, which is commonly used in compositions displaying the highest proton conductivities so far reported in the LaNbO4 system.
Original languageEnglish
Pages (from-to)5912-5917
Number of pages6
JournalChemistry of Materials
Issue number21
Publication statusPublished - 9 Nov 2010


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