Crystals of LiFePO4 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 LiCoPO4, 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 LiMPO4 (M=Mn and Co), it will be important to commence with ternaries (CoPO4 and MnPO4), since ternaries are less complex. Hence we investigate the mechanical, optical and structural stabilities of the different polymorphs of CoPO4 and MnPO4, before atomistic simulations, by employing the pseudo-potential planewave calculations within the Local Density Approximation (LDA) and Pardew-Wang Generalized Gradient Approximation (GGA).
|Consider for a student <br> award (Yes / No)?||Yes|
|Level (Hons, MSc, <br> PhD, other)?||MSc|
|Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?||No|