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

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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 LixMn2O4 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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Edited by:

Osamu Hanaizumi

Pages:

15-19

Citation:

K. Suzuki et al., "Modification of Electronic Structures with Lithium Intercalation in LixMn2O4 (x = 0 and 1) Studied by CRYSTAL14 Calculation Code", Key Engineering Materials, Vol. 790, pp. 15-19, 2018

Online since:

November 2018

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$38.00

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