First principles calculations of defect clustering in acceptor-doped BaZrO3
September 4-8, 2016
Acceptor-doped BaZrO3 shows high proton conductivity under wet atmosphere conditions and is a promising material used for a proton conductive electrolyte. Similar to other kinds of ionic conductors, however, carrier trapping by dopant occurs and suppresses conductivity of the acceptor-doped BaZrO3 . The carrier trapping is an unavoidable phenomenon for ionic conductors because formation of charge carriers for ionic conduction is attributed to dopants with opposite charge states to the carriers. We have to understand and to control the carrier trapping behavior to optimize properties of ionic conductors.
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Akihide Kuwabara, Craig A. J. Fisher, Yuji Okuyama, and Yoshihiro Yamazaki, "First principles calculations of defect clustering in acceptor-doped BaZrO3" in "Nonstoichiometric Compounds VI", ECI Symposium Series, (2016). https://dc.engconfintl.org/nonstoichiometric_vi/20