Theoretical and experimental study of octahedral tilting of Ca1−xGdxMnO3 (x = 0.05, 0.1, 0.15, 0.2) nanometric powders
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- 作者：Milena Rosića ; mrosic@vinca.rs" class="auth_mail" title="E-mail the corresponding author ; Dejan Zagoraca ; Du&scaron ; an Milivojevićb ; Novica Paunovićc ; Jelena Zagoraca ; Zorana Dohčević-Mitrovićc ; Branko Matovića
- 关键词：A. Nanostructured materials ; C. Crystal structure ; D. Computer simulations ; Magnetic measurements ; X-ray diffraction
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：5 September 2016
- 年：2016
- 卷：678
- 期：Complete
- 页码：219-227
- 全文大小：1387 K
文摘
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Possible Ca1−xGdxMnO3 perovskite structures were investigated by SPuDS software.
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Structure stability and alternative crystal structures were discussed.
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Orthorhombic-perovskite structure (Pnma) is the most stable form.
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Calculated data showed that MnO6 octahedra tilting increases with Gd doping.
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Infrared spectra analysis confirmed increased octahedral tilting with Gd doping.