Defects and charge compensation in CdSiO.sub.3./sub.: A DFT and synchrotron study

0421164 - FZÚ 2014 RIV NL eng J - Článek v odborném periodiku
Brito, H.F. - Felinto, M.C.F.C. - Hölsä, J. - Laamanen, T. - Lastusaari, M. - Novák, Pavel - Nunes, L.A.O. - Rodrigues, L.C.V.
Defects and charge compensation in CdSiO₃: A DFT and synchrotron study.
Physics Procedia. Roč. 44, č. 1 (2013), s. 1-9. ISSN 1875-3892.
[International Conference on Solid State Chemistry /10./. Pardubice, 10.06.2012-14.06.2012]
Výzkumný záměr: CEZ:AV0Z10100521
Klíčová slova: cadmium metasilicate * interstitial defect * persistent luminescence * density functional theory calculations
Kód oboru RIV: BE - Teoretická fyzika

The charge compensation effects induced by aliovalent doping were studied in the monoclinic CdSiO3. An interstitial oxide ion may be feasible in this host to provide the extra negative charge required by the R3+ doping. The oxide was studied in CdSiO3using density functional theory (DFT) calculations and synchrotron radiation (SR) luminescence spectroscopy. The crystal structure of this host was significantly modified by the interstitial oxide. The experimental band gap energy(Eg)was perfectly reproduced by the calculations and intrinsic electron traps were revealed. Defect levels were found also in the interstitial oxide containing host, however their role has to be studied further.
Trvalý link: http://hdl.handle.net/11104/0227584