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The effect of copper oxide on migration and interaction of protons in barium zirconate was investigated using density functional theory. One copper atom was substituted for a zirconium atom site, and a proton was added to a 3×3×3 barium zirconate superstructure. An energy barrier of 0.89 eV for proton migration was the highest among several energy barriers. To investigate the interaction between multiple protons and a copper atom, two protons were added to the superstructure. Various proton positions were determined by the interaction between the two protons and the copper atom.

Effect of Copper Oxide on Migration and Interaction of Protons in Barium Zirconate