| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1606125 | Journal of Alloys and Compounds | 2016 | 9 Pages |
•Possible Ca1−xGdxMnO3 perovskite structures were investigated by SPuDS software.•Structure stability and alternative crystal structures were discussed.•Orthorhombic-perovskite structure (Pnma) is the most stable form.•Calculated data showed that MnO6 octahedra tilting increases with Gd doping.•Infrared spectra analysis confirmed increased octahedral tilting with Gd doping.
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 Gt 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 Mn─O 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.
