Ab initio study of the migration of small polarons in olivine LixFePO4 and their association with lithium ions and vacancies

Abstract

Using first-principles pseudopotential calculations, we investigate the formation and transport of small polarons in olivine LixFePO4. It is demonstrated that excess charge carriers form small polarons in LiFePO4 and FePO4. Lower limits to the activation barrier for small polaron migration are calculated within the GGA+U framework. Additionally, the… (More)

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@inproceedings{Maxisch2006AbIS, title={Ab initio study of the migration of small polarons in olivine LixFePO4 and their association with lithium ions and vacancies}, author={Thomas Maxisch and Fei Zhou and Gerbrand Ceder}, year={2006} }