An efficient LDA+U based tight binding approach

Sanna, Simone and Hourahine, B. and Gallauner, Th. and Frauenheim, Th. (2007) An efficient LDA+U based tight binding approach. Journal of Physical Chemistry A, 111 (26). pp. 5665-5670. ISSN 1089-5639 (https://doi.org/10.1021/jp0701237)

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Abstract

The functionals usually applied in DFT calculations have deficiencies in describing systems with strongly localized electrons such as transition metals or rare earth (RE) compounds. In this work, we present the self-consistent charge density based functional tight binding (SCC-DFTB) calculation scheme including LDA+U like potentials and apply it for the simulation of RE-doped GaN. DFTB parameters for the simulation of GaN and a selection of rare earth ions, where the f electrons were explicitly included in the valence, have been created. The results of the simulations were tested against experimental data (where present) and against various more sophisticated but computationally more costly DFT calculations. Our approach is found to correctly reproduce the geometry and the energetic of the studied systems.

ORCID iDs

Sanna, Simone, Hourahine, B. ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, Gallauner, Th. and Frauenheim, Th.;
  • Item type:Article
    ID code:31167
    Dates:
    Date
    Event
    5 July 2007
    Published
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:01 Jul 2011 13:32
    Last modified:11 Nov 2024 09:44
    URI:https://strathprints.strath.ac.uk/id/eprint/31167
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