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| - Structural and Electronic Properties of the LayeredLiNi0.5Mn0.5O2 Lithium Battery Material
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| - Computational studies have been carried out on the LiNi0.5Mn0.5O2 system, a promising cathode material for rechargeable lithium batteries. Electronic structure calculations suggest that the nominal valence state distribution is given by the formula LiNiII0.5MnIV0.5O2 with Ni as the redox-active species.
- Computational studies based upon density functional theory (DFT) have been carried outon the LixNi0.5Mn0.5O2 system, a promising cathode material for rechargeable lithiumbatteries. Electronic structure calculations suggest that the nominal valence state distributionis given by the formula. Possible Ni−Mn cation ordering schemes in thelayered structure have been examined including intralayer and interlayer configurations.The results on lithium deintercalation of LixNi0.5Mn0.5O2 indicate that the electrochemicalbehavior is linked to the oxidation of Ni2+. Our calculated cell voltage range as a function oflithium content (x) is compatible with electrochemical measurements that generally showsloping voltage profiles. The calculated Mn−O bond length shows relative invariance withLi extraction, whereas the Ni−O bond shortens significantly, which accords well with theavailable structural data.
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