DFT and synchrotron radiation study of Eu.sup.2+./sup. doped BaAl.sub.2./sub.O.sub.4./sub..

0395725 - FZÚ 2014 RIV US eng J - Článek v odborném periodiku
Brito, H.F. - Felinto, M.C.F.C. - Hölsä, J. - Laamanen, T. - Lastusaari, M. - Malkamäki, M. - Novák, Pavel - Rodrigues, L.C.V. - Stefani, R.
DFT and synchrotron radiation study of Eu²⁺ doped BaAl₂O₄.
Optical Materials Express. Roč. 2, č. 4 (2012), s. 420-431. ISSN 2159-3930
Výzkumný záměr: CEZ:AV0Z10100521
Klíčová slova: fluorescent and luminescent materials * optical storage materials * rare-earth-doped materials * luminiscence
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 2.616, rok: 2012

The structural distortions resulting from the size mismatch between the Eu2+ luminescent centre and the host Ba2+ cation as well as the electronic structure of BaAl2O4:Eu2+(,Dy3+)were studied using density functional theory (DFT) calculations and synchrotron radiation (SR)luminescence spectroscopy.The modified interionic distances as well as differences in the total energies indicate that Eu2+ prefers the smaller of the two possible Ba sites in the BaAl2O4 host.The calculated Eu2+ 4f7 and 4f65d1 ground level energies confirm that the excited electrons can reach easily the conduction band for subsequent trapping.
Trvalý link: http://hdl.handle.net/11104/0223652