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First-principles investigation of Li ion diffusion in Li2FeSiO4
(Condensed Matter Theory Group)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. (Condensed Matter Theory Group)
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2013 (English)In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 247, 8-14 p.Article in journal (Refereed) Published
Abstract [en]

We have studied the Li-ion migration and the electrochemical performance of Li2FeSiO4 in the monoclinic crystal structure with P2(1) symmetry and the related delithiated system LiFeSiO4. For this purpose, the framework of the density functional theory within the generalized gradient approximation in conjunction with the climbing image nudged elastic band method was used. Addition of the Hubbard term was also considered in the Kohn-Sham Hamiltonian to better model the d electrons of the metal ions in this material. The calculated activation energies for Li ion migration are found to decrease by around 20% with the Hubbard term inclusion in the chosen diffusion pathways of Li2FeSiO4. Regarding the delithiated structure, the activation energies were found to be sensitive to the Hubbard term addition, however no general behavior such as in the lithiated structure was found. Furthermore, the diffusion coefficients were calculated considering temperatures of 300 K, 500 K, and 700 K.

Place, publisher, year, edition, pages
2013. Vol. 247, 8-14 p.
Keyword [en]
Lithium diffusion, Batteries, DFT
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-209159DOI: 10.1016/j.ssi.2013.05.020ISI: 000324353700002OAI: oai:DiVA.org:uu-209159DiVA: diva2:656261
Available from: 2013-10-15 Created: 2013-10-15 Last updated: 2013-10-15Bibliographically approved

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Araujo, Rafael Barros Neves deScheicher, Ralph H.Ahuja, Rajeev
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