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
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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.
Creators(s): |
Sanna, Simone, Hourahine, B. ![]() | Item type: | Article |
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ID code: | 31167 |
Keywords: | self interaction correction, density functional theory, absorption fine structure, doped GaN, electronic structure, complex materials, lattice location, Gallium Nitride , implanted GaN, erbium, Physics, Physical and Theoretical Chemistry |
Subjects: | Science > Physics |
Department: | Faculty of Science > Physics |
Depositing user: | Pure Administrator |
Date deposited: | 01 Jul 2011 13:32 |
Last modified: | 01 Jan 2021 09:46 |
URI: | https://strathprints.strath.ac.uk/id/eprint/31167 |
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