- BaZrO3에서의 프로톤 전도와 상호작용에 대한 CuO의 영향
- ㆍ 저자명
- 정용찬,김대희,김병국,김영철,Jeong. Yong-Chan,Kim. Dae-Hee,Kim. Byung-Kook,Kim. Yeong-Cheol
- ㆍ 간행물명
- 한국세라믹학회지
- ㆍ 권/호정보
- 2011년|48권 2호|pp.195-199 (5 pages)
- ㆍ 발행정보
- 한국세라믹학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
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 $3{ imes}3{ imes}3$ 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.