Observation of self-regulating response in Li_x

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• 作者：K. Ragavendran ; Daniel Sherwood ; Bosco Emmanuel
• 关键词：Density functional theory ; Lithium Manganate ; Self-regulating response ; State of charge ; Solid state batteries
• 刊名：Physica B
• 出版年：2009
• 出版时间：28 February 2009
• 年：2009
• 卷：404
• 期：2
• 页码：248-250
• 全文大小：491 K

文摘

Density functional theory is used to understand the response of the transition metal–oxygen octahedra in Li_xMn₂O₄ and Li_xNi_0.5Mn_1.5O₄ to lithium intercalation and de-intercalation. Electronic structure computations on these compounds for x=0, 0.5 and 1 indicate that the 3d DOS of Mn is almost unaffected to variations in x. On the other hand, the oxygen 2p-DOS and to a lesser extent Ni 3d DOS are found to be sensitive to perturbation. The observations are explained on the grounds of self-regulating response, characteristic of systems having localized d states that communicate with a covalent manifold.