9-13 July 2012
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=11&confId=14"><font color=#ff0000>SAIP2012 PROCEEDINGS AVAILABLE</font></a>

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

10 Jul 2012, 17:30
2h
IT Building

IT Building

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

Speaker

Mr Mulatedzi Gandamipfa (University of Limpopo)

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.

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

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

Yes

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

No

Primary author

Mr Mulatedzi Gandamipfa (University of Limpopo)

Co-author

Prof. Phuti Ngoepe (University of Limpopo)

Presentation Materials

There are no materials yet.