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Hybrid Density Functional Calculations and Molecular Dynamics Study of Lithium Fluorosulphate, A Cathode Material for Lithium-Ion Batteries
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 5, 2600-2603 p.Article in journal (Refereed) Published
Abstract [en]

In this paper, we use hybrid density functional theory to calculate the electronic structure of lithium fluorosulphate (LiFeSO4F), which has been found recently to be an excellent cathode material for lithium-ion,batteries by Recham et al. (Nat. Mater. 2010, 9, 68). We calculate the average intercalation voltage of the corresponding battery, and we also analyze the electron charge distribution through Bader's analysis. Our results are in good agreement with the available experimental values. Then we studied the Li-diffusion in lithium fluorosulphate with ab initio molecular dynamics and found it to be three-dimensional.

Place, publisher, year, edition, pages
2011. Vol. 115, no 5, 2600-2603 p.
Keyword [en]
AUGMENTED-WAVE METHOD, ROOM-TEMPERATURE, AB-INITIO, LIFEPO4, ENERGY, ALGORITHM, LIXFEPO4, DEFECTS, MODEL
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-31338DOI: 10.1021/jp110625aISI: 000286868600155Scopus ID: 2-s2.0-79952692472OAI: oai:DiVA.org:kth-31338DiVA: diva2:404565
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QC 20110317Available from: 2011-03-17 Created: 2011-03-14 Last updated: 2017-12-11Bibliographically approved

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Ahuja, Rajeev
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