Abstract
We synthesized the LiMn1-xMxO2 (M=Mn, Co, Ni) and investigated the electron density map by X-ray diffraction using the Maximum Entropy Method(MEM)/Rietveld Analysis and first principles calculation. The electron density map shows that the covalent bonding of (Mn, M)-O of o-LiMn1-xMxO2 is stronger than that of o-LiMnO2. Next, we calculated the electron density of o-LiMn1-xMxO2 (M=Mn, Co, Ni, Zn) using the first principles calculation by FLAPW method. The covalent bonding of Mn-O and M-O of each o-LiMn1-xMxO2 is stronger than that of o-LiMnO2 by substitution of Mn with M.
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