Electronic localization and bad-metallicity in pure and electron-doped troilite: A local-density-approximation plus dynamical-mean-field-theory study of FeS for lithium-ion batteries.

Autor:	Craco, L., Faria, J. L. B.
Předmět:	IRON sulfides LITHIUM-ion batteries ELECTRONIC structure COULOMB functions ELECTRONIC band structure
Zdroj:	Journal of Applied Physics; 2016, Vol. 119 Issue 8, p085107-1-085107-6, 6p, 1 Diagram, 6 Graphs
Abstrakt:	Iron sulfides are promising candidates for the next generation of rechargeable lithium-ion battery materials. Motivated thereby, we present a detailed study of correlation- and doping-induced electronic reconstruction in troilite. Based on local-density-approximation plus dynamical-mean-fieldtheory, we stress the importance of multi-orbital Coulomb interactions in concert with firstprinciples band structure calculations for a consistent understanding ofintrinsic Mott-Hubbard insulating state in FeS. We explore the anomalous nature of electron doping-induced insulator-bad metal transition, showing that it is driven by orbital-selective dynamical spectral weight transfer. Our results are relevant for understanding charge dynamics upon electrochemical lithiation ofiron monosulfides electrode materials for lithium-ion batteries. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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