8-12 July 2013
Africa/Johannesburg timezone
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Thermodynamic, structural, electronic and mechanical stability study of olivine LiMPO4 (M: Mn, Fe, Co)

Presented by Mr. NDANDULENI LESLEY LETHOLE 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 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 LiFePO<sub>4</sub> 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, LiCoPO<sub>4</sub> and LiNiPO<sub>4</sub>. In this study, we investigate the structural, thermodynamic, electronic and mechanical properties of LiMPO<sub>4</sub> (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 LiMnPO<sub>4</sub> has the lowest heat of formation (-1340.5kJ/mol), suggesting stability.






Prof P.E. Ngoepe: phuti.ngoepeQul.ac.za



Primary authors