Experimental and theoretical study of nanostructured Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2)
Authors
Rosić, Milena
Milivojević, Dušan
Labus, Nebojša

Čebela, Maria

Dodevski, Vladimir
Jordanov, Dragana
Stojmenović, Marija

Conference object (Published version)
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Experimental and theoretical methods have been used to investigate the octahedral tilting and related effects of Ca1-xGdxMnO3(x = 0.05; 0.1; 0.15; 0.2) compound. Both methods have shown that orthorhombic-perovskite structure (space group Pnma) is the most stable form and according to Glazer's classification belongs to a-b+a- tilt system. Bond valence calculations (BVC) have shown ten additional perovskite-related modifications of the equilibrium Ca1- xGdxMnO3 structure, and their stability has been investigated as function of Gd doping. We have further studied the influence of gadolinium amount on Mn-О bond angles and distances, tilting of MnO6octahedra around all three axes and deformation due to the presence of Jahn- Teller distortion around Mn3+ cation, and calculated the amount of Mn3+ in the system. BVC approach is a simple, fast and efficient way of calculating the amount of Mn4+ and Mn3+ in the doped perovskite compound, which, to the best of our knowledge, has not been done bef...ore. The infrared reflection spectra of Ca1-xGdxMnO3 samples confirmed XRD results that Ca1-xGdxMnO3 nanopowders are of Pnma-1 structure and that the tilting of octahedra are increased with Gd doping. The EPR (electron paramagnetic resonance) spectra are in accordance with the assumption that EPR line width is Mn-O-Mn angle dependent. The studied samples showed that small octahedra tilting in these samples brought only a small change of the EPR line width.
Keywords:
nanopowders / octahedral tilting / orthorhombic-perovskite structure / electron paramagnetic resonance / XRDSource:
Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application IX : New Frontiers in Multifunctional Material Science and Processing, Serbia, Belgrade, 20-21. September 2021, 2021, 70-70Publisher:
- Belgrade : Serbian Ceramic Society
Funding / projects:
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200175 (Institute of Technical Sciences of SASA, Belgrade) (RS-200175)
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200017 (University of Belgrade, Institute of Nuclear Sciences 'Vinča', Belgrade-Vinča) (RS-200017)
Institution/Community
Институт техничких наука САНУ / Institute of Technical Sciences of SASATY - CONF AU - Rosić, Milena AU - Milivojević, Dušan AU - Labus, Nebojša AU - Čebela, Maria AU - Dodevski, Vladimir AU - Jordanov, Dragana AU - Stojmenović, Marija PY - 2021 UR - https://dais.sanu.ac.rs/123456789/11899 AB - Experimental and theoretical methods have been used to investigate the octahedral tilting and related effects of Ca1-xGdxMnO3(x = 0.05; 0.1; 0.15; 0.2) compound. Both methods have shown that orthorhombic-perovskite structure (space group Pnma) is the most stable form and according to Glazer's classification belongs to a-b+a- tilt system. Bond valence calculations (BVC) have shown ten additional perovskite-related modifications of the equilibrium Ca1- xGdxMnO3 structure, and their stability has been investigated as function of Gd doping. We have further studied the influence of gadolinium amount on Mn-О bond angles and distances, tilting of MnO6octahedra around all three axes and deformation due to the presence of Jahn- Teller distortion around Mn3+ cation, and calculated the amount of Mn3+ in the system. BVC approach is a simple, fast and efficient way of calculating the amount of Mn4+ and Mn3+ in the doped perovskite compound, which, to the best of our knowledge, has not been done before. The infrared reflection spectra of Ca1-xGdxMnO3 samples confirmed XRD results that Ca1-xGdxMnO3 nanopowders are of Pnma-1 structure and that the tilting of octahedra are increased with Gd doping. The EPR (electron paramagnetic resonance) spectra are in accordance with the assumption that EPR line width is Mn-O-Mn angle dependent. The studied samples showed that small octahedra tilting in these samples brought only a small change of the EPR line width. PB - Belgrade : Serbian Ceramic Society C3 - Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application IX : New Frontiers in Multifunctional Material Science and Processing, Serbia, Belgrade, 20-21. September 2021 T1 - Experimental and theoretical study of nanostructured Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2) SP - 70 EP - 70 UR - https://hdl.handle.net/21.15107/rcub_dais_11899 ER -
@conference{ author = "Rosić, Milena and Milivojević, Dušan and Labus, Nebojša and Čebela, Maria and Dodevski, Vladimir and Jordanov, Dragana and Stojmenović, Marija", year = "2021", abstract = "Experimental and theoretical methods have been used to investigate the octahedral tilting and related effects of Ca1-xGdxMnO3(x = 0.05; 0.1; 0.15; 0.2) compound. Both methods have shown that orthorhombic-perovskite structure (space group Pnma) is the most stable form and according to Glazer's classification belongs to a-b+a- tilt system. Bond valence calculations (BVC) have shown ten additional perovskite-related modifications of the equilibrium Ca1- xGdxMnO3 structure, and their stability has been investigated as function of Gd doping. We have further studied the influence of gadolinium amount on Mn-О bond angles and distances, tilting of MnO6octahedra around all three axes and deformation due to the presence of Jahn- Teller distortion around Mn3+ cation, and calculated the amount of Mn3+ in the system. BVC approach is a simple, fast and efficient way of calculating the amount of Mn4+ and Mn3+ in the doped perovskite compound, which, to the best of our knowledge, has not been done before. The infrared reflection spectra of Ca1-xGdxMnO3 samples confirmed XRD results that Ca1-xGdxMnO3 nanopowders are of Pnma-1 structure and that the tilting of octahedra are increased with Gd doping. The EPR (electron paramagnetic resonance) spectra are in accordance with the assumption that EPR line width is Mn-O-Mn angle dependent. The studied samples showed that small octahedra tilting in these samples brought only a small change of the EPR line width.", publisher = "Belgrade : Serbian Ceramic Society", journal = "Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application IX : New Frontiers in Multifunctional Material Science and Processing, Serbia, Belgrade, 20-21. September 2021", title = "Experimental and theoretical study of nanostructured Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2)", pages = "70-70", url = "https://hdl.handle.net/21.15107/rcub_dais_11899" }
Rosić, M., Milivojević, D., Labus, N., Čebela, M., Dodevski, V., Jordanov, D.,& Stojmenović, M.. (2021). Experimental and theoretical study of nanostructured Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2). in Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application IX : New Frontiers in Multifunctional Material Science and Processing, Serbia, Belgrade, 20-21. September 2021 Belgrade : Serbian Ceramic Society., 70-70. https://hdl.handle.net/21.15107/rcub_dais_11899
Rosić M, Milivojević D, Labus N, Čebela M, Dodevski V, Jordanov D, Stojmenović M. Experimental and theoretical study of nanostructured Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2). in Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application IX : New Frontiers in Multifunctional Material Science and Processing, Serbia, Belgrade, 20-21. September 2021. 2021;:70-70. https://hdl.handle.net/21.15107/rcub_dais_11899 .
Rosić, Milena, Milivojević, Dušan, Labus, Nebojša, Čebela, Maria, Dodevski, Vladimir, Jordanov, Dragana, Stojmenović, Marija, "Experimental and theoretical study of nanostructured Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2)" in Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application IX : New Frontiers in Multifunctional Material Science and Processing, Serbia, Belgrade, 20-21. September 2021 (2021):70-70, https://hdl.handle.net/21.15107/rcub_dais_11899 .