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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Official URL: https://doi.org/10.1021/jp0701237

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.

Creators(s):	Sanna, Simone, Hourahine, B. ORCID: https://orcid.org/0000-0002-7667-7101, Gallauner, Th. and Frauenheim, Th.;
Item type:	Article
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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