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

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Crystal and electronic structures of lithium fluorosulphate based materials for lithium-ion batteries
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 12, p. 125101-Article in journal (Refereed) Published
Abstract [en]

By means of ab initio calculations, we study the electronic structure of LiFeSO4F, which has been shown recently [N. Recham et al., Nature Mater. 9, 68 (2010)] to be an excellent material as a cathode for lithium-ion batteries. We have obtained the crystal structure of FeSO4F, which was not completely determined experimentally, and compare the one of LiFeSO4F to available experimental values, resolving the issue about the position of the Li ion. Our calculated intercalation voltage (3.69 V) is found to be in excellent agreement with experiments. Finally, we have studied LiCoSO4F and LiNiSO4F, which are found to share a similar crystal structure with LiFeSO4F.

Place, publisher, year, edition, pages
2010. Vol. 82, no 12, p. 125101-
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-135030DOI: 10.1103/PhysRevB.82.125101ISI: 000281516500002OAI: oai:DiVA.org:uu-135030DiVA: diva2:374325
Available from: 2010-12-03 Created: 2010-12-03 Last updated: 2017-12-12Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records BETA

Ahuja, Rajeev

Search in DiVA

By author/editor
Ahuja, Rajeev
By organisation
Materials Theory
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 399 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf