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.
|頁（從 - 到）||167-176|
|期刊||Chinese Journal of Physics|
|出版狀態||已出版 - 4月 2003|