Kim, Dae-Hee Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T14:03:16Z 2024-01-20T14:03:16Z 2021-09-05 2012-09 0021-4922 https://pubs.kist.re.kr/handle/201004/128929 The interaction effect of two protons on their migration in bulk barium zirconate was investigated to understand the difference between experimental and calculated energy barriers for proton migration using density functional theory. There were four different proton structure configurations in terms of proton interaction distance; symmetrically distorted, undistorted, symmetrically/asymmetrically distorted, and asymmetrically distorted. The asymmetrically distorted structure was obtained with the shortest distance between the two protons and was energetically the most stable. A high energy barrier of 0.41 eV was required for proton migration when a proton migrated near another proton owing to their repulsive interaction with each other and attractive interaction with neighboring oxygen ions. Therefore, the interaction between protons can contribute to reducing the difference between experimental and calculated energy barriers for proton migration in bulk barium zirconate. (c) 2012 The Japan Society of Applied Physics English IOP PUBLISHING LTD GRAIN-BOUNDARY CONDUCTIVITY TOTAL-ENERGY CALCULATIONS MOLECULAR-DYNAMICS OXIDES Interaction Effect of Protons on Their Migration in Bulk Undoped Barium Zirconate Using Density Functional Theory Article 10.1143/JJAP.51.09MA01 1 JAPANESE JOURNAL OF APPLIED PHYSICS, v.51, no.9 JAPANESE JOURNAL OF APPLIED PHYSICS 51 9 scie scopus 000310702900001 2-s2.0-84867702187 Physics, Applied Physics Article GRAIN-BOUNDARY CONDUCTIVITY TOTAL-ENERGY CALCULATIONS MOLECULAR-DYNAMICS OXIDES