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DFT and synchrotron radiation study of Eu^2+ doped BaAl_2O_4

2012; Optica Publishing Group; Volume: 2; Issue: 4 Linguagem: Inglês

10.1364/ome.2.000420

2159-3930

Hermi F. Brito, M.C.F.C. Felinto, Jorma Hölsä, Taneli Laamanen, Mika Lastusaari, Marja Malkamäki, P. Novák, Lucas Carvalho Veloso Rodrigues, R. Stefani,

Glass properties and applications

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. In addition to the green luminescence, a weak blue emission band was observed in BaAl2O4:Eu2+,Dy3+ probably due to the creation of a new Ba2+ site due to the effect of water exposure on the host.