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

Research output: Contribution to journalArticlepeer-review

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Abstract

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.

Original languageEnglish
Pages (from-to)167-176
Number of pages10
JournalChinese Journal of Physics
Volume41
Issue number2
StatePublished - Apr 2003

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