期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 118, 期 9, 页码 4930-4940出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp408839q
关键词
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资金
- Brazilian research funding institution CNPq (MCT/CNPq) [70/2008, 150753/2013-6]
- FAPESP [2013/09573-3]
- Generalitat Valenciana [Prometeo/2009/053]
- Ministerio de Ciencia e Innovacion [CTQ2009-14541-C02]
- Programa de Cooperacion Cientifica con Iberoamerica (Brazil)
- Ministerio de Educacion [PHB2009-0065-PC]
This paper reports an experimental and theoretical investigation of the effects of adding Fe to the perovskite strontium titanate SrTiO3. The effects include changes in the short-order range structure as well as in the electronic and electrical properties. X-ray diffraction analysis reveals that the SrTi1-xFexO3 network shrinks with increasing Fe content, while X-ray absorption spectroscopy measurements of the Ti and Fe K-edge revealed the presence of some under-coordinated TiO5 units created because of the partial replacement of Fe3+ ions in the Ti4+. site. UV-visible absorption spectra indicated a reduction in optical gap with increasing Fe content. The electronic structure and spin densities of STFO with x = 0, 0.0625, 0.125, 0.5, and 1 are calculated by the OFT method at the B3LYP computational level, showing a Jahn-Teller distortion of O atoms surrounding the Fe as well as the formation of under-coordinated TiO5 units. From the electrical viewpoint, the results show that STFO is a mixed (ionic and electronic) conductor and that the electronic contribution becomes dominant with increasing Fe content.
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