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Optical Materials Express

Optical Materials Express

  • Editor: David J. Hagan
  • Vol. 2, Iss. 4 — Apr. 1, 2012
  • pp: 420–431

DFT and synchrotron radiation study of Eu2+ doped BaAl2O4

Hermi F. Brito, Maria C. F. C. Felinto, Jorma Hölsä, Taneli Laamanen, Mika Lastusaari, Marja Malkamäki, Pavel Novák, Lucas C. V. Rodrigues, and Roberval Stefani  »View Author Affiliations

Optical Materials Express, Vol. 2, Issue 4, pp. 420-431 (2012)

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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.

© 2012 OSA

OCIS Codes
(000.6800) General : Theoretical physics
(160.2540) Materials : Fluorescent and luminescent materials
(160.2900) Materials : Optical storage materials
(160.5690) Materials : Rare-earth-doped materials
(260.3800) Physical optics : Luminescence
(340.6720) X-ray optics : Synchrotron radiation

ToC Category:
Fluorescent and Luminescent Materials

Original Manuscript: January 3, 2012
Revised Manuscript: March 7, 2012
Manuscript Accepted: March 7, 2012
Published: March 16, 2012

Virtual Issues
Persistent Phosphors (2012) Optical Materials Express

Hermi F. Brito, Maria C. F. C. Felinto, Jorma Hölsä, Taneli Laamanen, Mika Lastusaari, Marja Malkamäki, Pavel Novák, Lucas C. V. Rodrigues, and Roberval Stefani, "DFT and synchrotron radiation study of Eu2+ doped BaAl2O4," Opt. Mater. Express 2, 420-431 (2012)

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