First-principles and X-ray absorption studies of the electronic structures of Ba1-xSrxTiO3 alloys

Y. H. Tang, M. H. Tsai, J. C. Jan, W. F. Pong

研究成果: 雜誌貢獻期刊論文同行評審

9 引文 斯高帕斯(Scopus)

摘要

We performed first-principles calculations and O K-edge X-ray absorption near edge structure (XANES) measurements to study the electronic structures of bulk Ba1-xSrxTiO3 alloys. We found that the energy gaps in these quaternary perovskite alloys are dominantly determined by the Ti-O bonding. A combination of calculations and XANES results shows that a charge transfer effect due to a significant difference in the electronegativity of Ba and Sr plays a significant role in the variation of the electronic structures in these alloys.

原文???core.languages.en_GB???
頁(從 - 到)167-176
頁數10
期刊Chinese Journal of Physics
41
發行號2
出版狀態已出版 - 4月 2003

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