8-12 July 2013
Africa/Johannesburg timezone
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SSC-DFTB parameterization of Pd and TiO2 systems

Presented by Ms. Moyahabo Hellen CHUMA on 9 Jul 2013 from 17:40 to 18:40
Type: Poster Presentation
Session: Poster1
Track: Track A - Division for Condensed Matter Physics and Materials


The self-consistent-charge density functional tight binding (SCC-DFTB) approach has been used to describe large scale systems with less computational cost than the density functional theory method [1]. DFTB+ has been used to develop a set of SCC-DFTB parameters for Pd-Pd and Ti-X (X = Ti, O) also considering O-O atomic pairs of elements. The SCC-DFTB parameterization has been performed to describe periodic systems Pd and TiO<sub>2</sub> respectively. It was found that the structural properties obtained from the parameters were good. Comparison to the lattice parameter obtained from geometry optimization for bulk Pd and TiO<sub>2</sub> was found to be within 0.1% with the available literature data [2-4]. The SSC-DFTB+ set of parameters obtained within this study have also been successful in describing the electronic properties of TiO<sub>2</sub>. The calculated electronic band structure of TiO<sub>2</sub> yielded an energy band gap of 3.21 eV, in excellent agreement with the experimental value of 3.2 eV [5]. References [1] A. F. Oliveira, G. Seitfert, T. Heine, H. A Duarte, J. Braz. Chem. Soc. 20 (2009) 1193 [2] D. Schebarchov and S. Hendy, Phys. Rev. B 73 (2006), 121402 [3] M. Horn, C.F. Schwerdtfeger and E.P.Z. Meagher, Kristallogr. 136 (3-4) (1972) 273 [4] G. Dolgonos, B. Aradi, N.H. Moreira and T. Frauenheim, J. Chem. Theory Comput. 6 (2010) 266 [5] F. Labat, P. Baranek, C. Domain, C. Minot and C. Adamo, J. Chem. Phys. 129 (2007) 154703




PE NGOEPE, phuti.ngoepe@ul.ac.za Materials Modelling Centre, University of Limpopo



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