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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2016
Authors
Rosić, MilenaZagorac, Dejan
Milivojević, Dušan
Paunović, Novica M.
Zagorac, Jelena B.
Dohčević-Mitrović, Zorana
Matović, Branko
Article (Published version)
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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.
Keywords:
Nanostructured materials / Crystal structure / Computer simulations / Magnetic measurements / X-ray diffractionSource:
Journal of Alloys and Compounds, 2016, 678, 219-227Funding / projects:
- Synthesis, processing and characterization of nanostructured materials for application in the field of energy, mechanical engineering, environmental protection and biomedicine (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
DOI: 10.1016/j.jallcom.2016.03.173
ISSN: 0925-8388; 1873-4669
WoS: 000376102400032
Scopus: 2-s2.0-84962867347
Institution/Community
VinčaTY - JOUR AU - Rosić, Milena AU - Zagorac, Dejan AU - Milivojević, Dušan AU - Paunović, Novica M. AU - Zagorac, Jelena B. AU - Dohčević-Mitrović, Zorana AU - Matović, Branko PY - 2016 UR - https://vinar.vin.bg.ac.rs/handle/123456789/1077 AB - 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. T2 - Journal of Alloys and Compounds T1 - Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders VL - 678 SP - 219 EP - 227 DO - 10.1016/j.jallcom.2016.03.173 ER -
@article{ author = "Rosić, Milena and Zagorac, Dejan and Milivojević, Dušan and Paunović, Novica M. and Zagorac, Jelena B. and Dohčević-Mitrović, Zorana and Matović, Branko", year = "2016", abstract = "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.", journal = "Journal of Alloys and Compounds", title = "Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders", volume = "678", pages = "219-227", doi = "10.1016/j.jallcom.2016.03.173" }
Rosić, M., Zagorac, D., Milivojević, D., Paunović, N. M., Zagorac, J. B., Dohčević-Mitrović, Z.,& Matović, B.. (2016). Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders. in Journal of Alloys and Compounds, 678, 219-227. https://doi.org/10.1016/j.jallcom.2016.03.173
Rosić M, Zagorac D, Milivojević D, Paunović NM, Zagorac JB, Dohčević-Mitrović Z, Matović B. Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders. in Journal of Alloys and Compounds. 2016;678:219-227. doi:10.1016/j.jallcom.2016.03.173 .
Rosić, Milena, Zagorac, Dejan, Milivojević, Dušan, Paunović, Novica M., Zagorac, Jelena B., Dohčević-Mitrović, Zorana, Matović, Branko, "Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders" in Journal of Alloys and Compounds, 678 (2016):219-227, https://doi.org/10.1016/j.jallcom.2016.03.173 . .