Speaker
Description
Manganese melilites and related compositions1-8 with chemical formula of A2MnC'2O7 (A1+: Na, K, Rb, Cs; C’5+: As, V, P and A2+: Ca, Sr, Ba; C’4+: Si, Ge) were studied theoretically using ab initio density function theory. The relative stability of different phases was approximated by comparing relaxed crystal structure energies. Further calculations of the magnetic structure and super-super exchange parameters of selected melilite structures were also performed. The calculated results mostly agree with the limited set of experimentally measured magnetic and crystal structures5, 8-10 and suggest interesting pathways for further research.
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3 M. Gabelica-Robert, Comptes Rendus Série II, 293, 497-499 (1981)
4 P. Barpanda, M. Avdeev, C. D. Ling, J. Lu, A. Yamada, Inorg. Chem., 52, 395-401 (2013)
5 A. El Maadi, A. Boukhari, E. M. Holt, S. Flandrois, Comptes Rendus Série II, 318, 765-770 (1994)
6 A. El Maadi, A. Boukhari, E. Holt, J. Chem. Crystallogr., 25, 531-536 (1995)
7 F. Erragh, A. Boukhari, B. Elouadi, E. M. Holt, J. Cryst. Spect. Res, 21, 321-326 (1991)
8 Q. Huang, S.-J. Hwu, Inorg. Chem., 37, 5869-5874 (1998)
9 P. Barpanda, T. Ye, M. Avdeev, S.-C. Chung, A. Yamada, J. Mater. Chem. A, 1, 4194-4197 (2013)
10 B. Yahia Hamdi, E. Gaudin, J. Darriet, Z. Naturforsch. B Chem. Sci., 62, 873 (2007)
| Do yo wish to take part in the poster slam | No |
|---|---|
| Travel Funding | No |
| Level of Expertise | Early Career <5 Years since PdD |
| Speakers Gender | Male |
