uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Hybrid Density Functional Calculations and Molecular Dynamics Study of Lithium Fluorosulphate, A Cathode Material for Lithium-Ion Batteries
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-148947DOI: 10.1021/jp110625aISI: 000286868600155OAI: oai:DiVA.org:uu-148947DiVA: diva2:403799
Available from: 2011-03-15 Created: 2011-03-14 Last updated: 2012-03-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Ahuja, Rajeev
By organisation
Materials Theory
In the same journal
The Journal of Physical Chemistry C
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 153 hits
ReferencesLink to record
Permanent link

Direct link