Theoretical study of rare earth point defects in GaN

Simone Sanna, Benjamin Hourahine, Thomas Frauenheim, U. Gerstmann

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The behavior of rare earth dopants in GaN was investigated by means of theoretical techniques. The Density Functional based Tight-Binding method (DFTB) has been extended to include orbital dependent potentials (LDA+U and SIC-like) in attempt to model. the 4f states of lanthanide impurities within a realistic crystal model. We present results of an investigation into the structural and and energetic Properties of rare earth (Eu, Er and Tm) point defects in GaN. Lanthanide ions (either isolated or complexed with GaN native defects) prefer the Ga-site. Among the investigated defects the REGa V-N pairs are the most promising candidates as luminescent centers, while, interstitial lauthanides are found not to be compatible with the observed luminescence. Differences in the behavior of the single lanthanide ions are explained in term of different 4f-shell occupation and ion size.
Original languageEnglish
Pages (from-to)2358-2360
Number of pages3
JournalPhysica Status Solidi C
Volume5
Issue number6
Early online date21 Apr 2008
DOIs
Publication statusPublished - May 2008

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point defects
rare earth elements
structural influence coefficients
ions
defects
occupation
interstitials
luminescence
orbitals
impurities
crystals

Keywords

  • earth point defects
  • GaN
  • lanthanide impurities
  • crystals
  • interstitial lauthanides

Cite this

Sanna, Simone ; Hourahine, Benjamin ; Frauenheim, Thomas ; Gerstmann, U. / Theoretical study of rare earth point defects in GaN. In: Physica Status Solidi C. 2008 ; Vol. 5, No. 6. pp. 2358-2360.
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Theoretical study of rare earth point defects in GaN. / Sanna, Simone; Hourahine, Benjamin; Frauenheim, Thomas; Gerstmann, U.

In: Physica Status Solidi C, Vol. 5, No. 6, 05.2008, p. 2358-2360.

Research output: Contribution to journalArticle

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AB - The behavior of rare earth dopants in GaN was investigated by means of theoretical techniques. The Density Functional based Tight-Binding method (DFTB) has been extended to include orbital dependent potentials (LDA+U and SIC-like) in attempt to model. the 4f states of lanthanide impurities within a realistic crystal model. We present results of an investigation into the structural and and energetic Properties of rare earth (Eu, Er and Tm) point defects in GaN. Lanthanide ions (either isolated or complexed with GaN native defects) prefer the Ga-site. Among the investigated defects the REGa V-N pairs are the most promising candidates as luminescent centers, while, interstitial lauthanides are found not to be compatible with the observed luminescence. Differences in the behavior of the single lanthanide ions are explained in term of different 4f-shell occupation and ion size.

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