On the nature of differences in the Ni charge states in barium and strontium titanates
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- 作者：A. I. Lebedev ; I. A. Sluchinskaya
- 刊名：Bulletin of the Russian Academy of Sciences: Physics
- 出版年：2016
- 出版时间：September 2016
- 年：2016
- 卷：80
- 期：9
- 页码：1068-1073
- 全文大小：423 KB
- 刊物类别：Physics and Astronomy
- 刊物主题：Physics
Nuclear Physics, Heavy Ions and Hadrons
Russian Library of Science - 出版者：Allerton Press, Inc. distributed exclusively by Springer Science+Business Media LLC
- ISSN：1934-9432
- 卷排序：80
文摘
XAFS studies of nickel-doped solid solution Ba1–xSrxTiO3 show that the Ni charge state changes from 4 in SrTiO3 to ~2.5 in BaTiO3 as x is varied. First-principles electronic structure calculations show that nickel creates an impurity band in the forbidden gap of BaTiO3 and SrTiO3. Calculations of the formation energy of the oxygen vacancies explain the difference between the Ni charge states in these compounds by the different formation energies of these vacancies.