Spin polarization in the phase diagram of a Li–Fe–S system

Autor: Tsuyoshi Takami, Tomonari Takeuchi, Toshiharu Fukunaga
Jazyk: angličtina
Rok vydání: 2019
Předmět:
Zdroj: Scientific Reports, Vol 9, Iss 1, Pp 1-7 (2019)
Druh dokumentu: article
ISSN: 2045-2322
DOI: 10.1038/s41598-019-56244-x
Popis: Abstract Divalent and trivalent states of Fe ions are known to be stable in inorganic compounds. We focus a novel Li x FeS5 cathode, in which the Li content (x) changes from 2 to 10 by an electrochemical technique. As x increases from 2, a Pauli paramagnetic conductive Li2FeS5 phase changes into a superparamagnetic insulating Li10FeS5 phase. Density functional theory calculations suggest that Fe+ ions in a high-x phase are responsible for ferromagnetic spin polarization. Reaching the monovalent Fe ion is significant for understanding microscopic chemistry behind operation as Li-ion batteries and the original physical properties resulting from the unique local structure.
Databáze: Directory of Open Access Journals
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