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A theoretical study of olivine LiMPO4 cathodes
KTH, Superseded Departments, Materials Science and Engineering.
2004 (English)In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 167, no 3-4, 221-227 p.Article in journal (Refereed) Published
Abstract [en]

We report on a density functional theory (DFT) calculation of the properties of LiMPO4, where M is either Fe, Mn or Co. The mixing between Fe and Mn in these structures is also examined. We have derived three relevant battery properties, namely average voltage, energy density and specific energy, as well as the lattice constants and ionic coordinates for each case examined. Our calculated values for these properties are in good agreement with recent experimental values, when available. Further insight is gained from the electronic density of states of the phases, through which conclusions about the physical properties of the various phases are made.

Place, publisher, year, edition, pages
2004. Vol. 167, no 3-4, 221-227 p.
Keyword [en]
olivine LiMPO4, cathodes, lithium, batteries, rechargeable lithium batteries, brillouin-zone, special points, intercalation, system, oxides, phase
National Category
Electrical Engineering, Electronic Engineering, Information Engineering
URN: urn:nbn:se:kth:diva-23376DOI: 10.1016/j.ssi.2003.09.015ISI: 000221191300002ScopusID: 2-s2.0-1842852969OAI: diva2:342074
QC 20100525 QC 20111031Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-10-31Bibliographically approved

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Ahuja, RajeevJohansson, Börje
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