SAIP 2011 Support
Stabilities of low and high pressure structures of CoPO4 and MnPO4
Presented by Mr. NDANDULENI LESLEY LETHOLE on 13 Jul 2011 from 14:45 to 15:00
Type: Oral Presentation
Track: Track A - Condensed Matter Physics and Material Science
<p>Crystals of LiFePO<sub>4</sub> and related materials have recently received a lot of attention due to their promising use as cathodes in rechargeable lithium ion batteries. These compounds have been known for good stability and low cost. The Co based compound LiCoPO<sub>4</sub>, has rapidly become of particular interest as recent measurements found a potential of 4.8 V, while the Mn based compound structure has an equilibrium voltage of 4.1 V, which is compatible with the electrolyte presently used in Li-ion batteries. Before the introduction of amorphisation recrystallisation methods to quaternary LiMPO<sub>4</sub> (M=Mn and Co), it will be important to commence with ternaries (CoPO<sub>4</sub> and MnPO<sub>4</sub>), since ternaries are less complex. Hence we investigate the mechanical, optical and structural stabilities of the different polymorphs of CoPO<sub>4</sub> and MnPO<sub>4</sub>, before atomistic simulations, by employing the pseudo-potential planewave calculations within the Local Density Approximation (LDA) and Pardew-Wang Generalized Gradient Approximation (GGA).
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