Theoretical study of rare earth point defects in GaN

Sanna, Simone and Hourahine, Benjamin and Frauenheim, Thomas and Gerstmann, U. (2008) Theoretical study of rare earth point defects in GaN. Physica Status Solidi C, 5 (6). pp. 2358-2360. ISSN 1610-1642 (https://doi.org/10.1002/pssc.200778667)

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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.

ORCID iDs

Sanna, Simone, Hourahine, Benjamin ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, Frauenheim, Thomas and Gerstmann, U.;
  • Item type:Article
    ID code:35316
    Dates:
    Date
    Event
    May 2008
    Published
    21 April 2008
    Published Online
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:28 Oct 2011 09:50
    Last modified:11 Nov 2024 09:57
    URI:https://strathprints.strath.ac.uk/id/eprint/35316
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