SAIP2012

Feasibility study of DFTB+ parameterization Li, Ti and O systems

10 Jul 2012, 17:30

2h

IT Building

Poster Presentation Track A - Division for Condensed Matter Physics and Materials Poster Session

Speaker

Mr Mulatedzi Gandamipfa (University of Limpopo)

Apply to be<br> consider for a student <br> &nbsp; award (Yes / No)?

Yes

Main supervisor (name and email)<br>and his / her institution

Lutz,Lutz.Ackermann@ul.ac.za,University of Limpopo

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD)?

MSc

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

No

Abstract content <br> &nbsp; (Max 300 words)

In Lithium-ion battery graphite is a widely used anode material, but it has some disadvantages as compare to anatase TiO₂ nanotube anode such as electrical disconnection, structural deformation, and initial loss of capacity. We use a Density-Functional-based Tight Binding (DFTB+) parameterization approach to calculate the Slater-Koster (SK) potentials. The accuracy of Density Functional Theory (DFT) and efficiency of Tight-Binding (TB) will be treated within parameterization procedure to generate a set of DFTB+ parameters that gives the best possible match of DFT energies for anataseTiO₂ with Li structure. Full geometry optimization was performed using LDA and GGA functional’s potentials on both bulk and nanotubeTiO₂ structures. Our computational results predict that the lattice parameters of anatase are in good agreement with the available and theoretical data.