DFT study of positive LiMnPO4 electrode material of Li-ion battery

Abbas, Fakhar; Zamir, Ammar

dc.contributor.author	Abbas, Fakhar
dc.contributor.author	Zamir, Ammar
dc.date.accessioned	2020-09-17T07:58:06Z
dc.date.available	2020-09-17T07:58:06Z
dc.date.issued	2020-08-01
dc.identifier.uri	http://dspace.cuilahore.edu.pk/xmlui/handle/123456789/1725
dc.description.abstract	In this DFT calculations, diffusion of li ions in LiMnPO4 has been studied by using first principle and harmonic transition state theory. We have calculated the diffusion barrier and forward and reverse diffusion rates for diffusion mechanism in LiMnPO4. The results were in agreement with the literature value. Further improvement can be done by changing the exchange correlation potential and geometry optimization parameterswhile performing DFT calculations. Current work can be modified by using the doped LiMnPO4 material with transition metals	en_US
dc.language.iso	en	en_US
dc.subject	DFT calculations	en_US
dc.subject	LiMnPO4	en_US
dc.subject	Li-ion battery	en_US
dc.title	DFT study of positive LiMnPO4 electrode material of Li-ion battery	en_US
dc.type	Thesis	en_US