Main supervisor (name and email)<br>and his / her institution
Prof P.E. Ngoepe: phuti.ngoepeQul.ac.za
Level for award<br> (Hons, MSc, <br> PhD)?
Apply to be<br> considered for a student <br> award (Yes / No)?
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?
Abstract content <br> (Max 300 words)
The ever growing demand of portable electronic devices and the vision of massive commercial use of electric powered vehicles have led to a call to pursue more effective batteries. These batteries should contain vital socio-economic and useful physical properties. Amongst these batteries lithium rechargeable batteries have shown great signs in achieving desired performance. Previous investigations have shown the olivine LiFePO4 is of interest in portable electronic appliances as a future cathode battery material. Consequently, attention has also been shifted to other olivine lithium transition metal phosphates such as LiMnPO4, LiCoPO4 and LiNiPO4. In this study, we investigate the structural, thermodynamic, electronic and mechanical properties of LiMPO4 (M; Fe, Mn, Co) to determine their stability. Calculations have been performed within DFT+U method as implemented in the Vienna Ab initio Simulation Package code. The lattice parameters were found to be in good agreement with the experimental results. According to our DFT+U calculations, olivine LiMnPO4 has the lowest heat of formation (-1340.5kJ/mol), suggesting stability.