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First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries

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Abstract:

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH with caminite structure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

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Periodical:

Applied Mechanics and Materials (Volume 510)

Pages:

33-38

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.510.33

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Online since:

February 2014

Authors:

F.W. Badrudin, M.S.A. Rasiman, M.F.M. Taib, N.H. Hussin, Oskar Hasdinor Hassan, M.Z.A. Yahya

Keywords:

CASTEP, Cathode Material, Density Functional Theory (DFT), Lithium-Ion Battery

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