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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Paunović, Novica M.
Zagorac, Jelena B.
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In order to estimate theoretical stability of the perovskite structure for synthesized Ca1-xGdxMnO3 (x = 0.05, 0.1, 0.15, 0.2) nanopowders, the Goldschmidt tolerance factor G(t) and global instability index GII were calculated. Furthermore, we have performed structure prediction of Ca1-xGdxMnO3 perovskites and found several possible perovskite-related phases. The influence of gadolinium amount on MneO bond angles and distances, tilting of MnO6 octahedra around all three axes and deformation due to the presence of the Jahn-Teller distortion around Mn3+ cation, as well as the influence of the amount of Mn3+ cation on Ca1-xGdxMnO3 compound, was examined. Ion Mn valence states were determined by bond valence calculations (BVC). Infrared active phonon modes in Ca1-xGdxMnO3 were studied by infrared reflection spectroscopy and magnetic properties were studied by using EPR (electron paramagnetic resonance) measurements. (C) 2016 Elsevier B.V. All rights reserved.
Кључне речи:Nanostructured materials / Crystal structure / Computer simulations / Magnetic measurements / X-ray diffraction
Извор:Journal of Alloys and Compounds, 2016, 678, 219-227
ISSN: 0925-8388 (print); 1873-4669 (electronic)