FIRST PRINCIPLES CALCULATIONS OF DEFECT CLUSTERING IN ACCEPTOR-DOPED BaZrO_3

摘要

Acceptor-doped BaZrO_3 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 BaZrO_3 [1]. 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.