Modification of Electronic Structures with Lithium Intercalation in LixMn2O4 (x = 0 and 1) Studied by CRYSTAL14 Calculation Code

Kosuke Suzuki; Ayumu Terasaka; Tomoya Abe; Hiroshi Sakurai

doi:10.4028/www.scientific.net/KEM.790.15

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HomeKey Engineering MaterialsKey Engineering Materials Vol. 790Modification of Electronic Structures with Lithium...

Modification of Electronic Structures with Lithium Intercalation in Li_xMn₂O₄ (x = 0 and 1) Studied by CRYSTAL14 Calculation Code

Abstract:

In this study, we calculate electronic structures for Mn₂O₄ and LiMn₂O₄ by using CRYSTAL14 ab-initio calculation code in order to understand electrode reaction mechanism of Li_xMn₂O₄ by lithiation/delithiation. Mulliken population analysis for all electrons show that the redox orbitals with lithiation and delithiation is O 2p orbitals. However, difference charge densities between majority and minority electrons indicate the change of distribution in Mn 3d orbitals by lithiation. This modification of distribution in Mn 3d orbitals suggests the change of electron configuration because the number of electrons at Mn atom is almost constant in Mulliken population analysis for all electrons. As a result, this modification of distribution in Mn 3d orbitals improves electron conductivity of this material.

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Key Engineering Materials (Volume 790)

Pages:

15-19

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.790.15

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Online since:

November 2018

Authors:

Kosuke Suzuki*, Ayumu Terasaka, Tomoya Abe, Hiroshi Sakurai

Keywords:

Electronic Structure, Lithium Ion Battery, Lithium Manganite, Positive Electrode Material

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