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

Publisher： Trans Tech Publications

E-ISSN： 1662-9795|2018|790|15-19

ISSN： 1013-9826

Source： Key Engineering Materials, Vol.2018, Iss.790, 2018-12, pp. : 15-19

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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.