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Density-functional calculations have been combined with thermodynamic modeling to study substitutional acceptor dopants and oxygen vacancies in La 2 Zr 2 O 7 pyrochlore oxide in equilibrium with an oxygen-containing atmosphere. Dilute-limit relative formation energy and corresponding relative concentration with respect to site selectivity and charge state have been calculated...
Density-functional calculations have been used to study protonic defects in stoichiometric and substituted La 2 Zr 2 O 7 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...
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