In this talk, I will describe computational simulations of LiMPO4 (M= Mn, Fe, Co) olivine materials to determine their structural and electronic properties and how these relate to the performance of these compounds as Li ion battery cathode materials.  Specifically, I will discuss the occurrence of native defects and the possibility of using particular synthesis conditions to eliminate deterimental defects and increase the occurrance of beneficial defects.  I will describe the properties of these materials that enchance or detract from the efficiency of Li+ ion diffusion through the one-dimensional channels of the olivine structure.  I will present calculations that probe the underlying physics and chemistry that determine both formation and propagation of polarons through the material.  I will discuss the issue of different computational techniques and how to determine if the necessary approximations made during simulations reproduce the correct electronic structure and why this is particularly important in the olivine materials.

Tailoring LiMPO<sub>4</sub> (M = Mn, Fe, Co) cathode materials for efficient transport and storage

244th National Meeting (2012)

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Tailoring LiMPO4 (M = Mn, Fe, Co) cathode materials for efficient transport and storage

Tailoring LiMPO₄ (M = Mn, Fe, Co) cathode materials for efficient transport and storage