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Phase stability of Li(Mn100-xCox)O-2 oxides: an ab initio study
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
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2002 (English)In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 149, no 04-mar, 209-215 p.Article in journal (Refereed) Published
Abstract [en]

The full charge density exact muffin-tin orbitals method has been used to study the stability of lithium manganese oxides exhibiting different crystallographic forms. Calculations have been performed in various crystallographic phases of LiMnO2 for the ferromagnetic and antiferromagnetic spin configurations on Mn sublattice, as well as for the state with local moment disorder. For the ordered LiMnO2 compound, the experimentally observed antiferromagnetic orthorhombic ground state structure was reproduced. The effect of doping of the Mn sites by Co was considered with the primary aim to predict the stabilization of the layered structure.

Place, publisher, year, edition, pages
2002. Vol. 149, no 04-mar, 209-215 p.
Keyword [en]
Li(Mn100-xCox)O-2, lithium-ion batteries, cathode materials, first principles, phase stability, muffin-tin orbitals, lithium-ion batteries, layered limno2, electrochemical characterization, 1st-principles theory, structural stability, thermal-properties, cathode materials, first-principles, ground-state
URN: urn:nbn:se:kth:diva-21777ISI: 000177199100007OAI: diva2:340475
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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Vitos, Levente
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