SAIP2012

Computer simulation studies of spinel LiMn₂O₄ and LiNi_xMn_2-xO₄ (0≤ x ≤ 2)

10 Jul 2012, 17:30

2h

IT Building

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

Speaker

Mr kemeridge Tumelo Malatji (University of Limpopo)

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

Hons

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

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

Dr RR Maphanga, University of Limpopo

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

Spinel LiMn₂O₄ is a low-cost, environmentally friendly, and highly abundant material and is used as a cathode in Li-ion batteries. Doping in batteries improves the efficiency in maintaining electrochemical capacity over a large number of cycles without sacrificing initial reversible capacity at room temperature. We use computer simulation methods to study properties of spinel LiMn₂O₄ and doped LiNi_xMn_2-xO₄ (0≤x≤2). In particular, spin density functional theory employing the pseudo-potential plane-wave calculations within the generalized gradient approximation is used to investigate spinel structural and electronic properties; and pressure dependence. The calculated structural parameters are found to be in good agreement with experimental and literature results. In addition, the structural changes and electronic properties of LiMn₂O₄ spinel as a function of nickel content were investigated. The lattice parameters for doped systems are in coherent with the available experimental results. Analysis of electronic properties predicts the nature of bonding for both pure and doped systems.