Ragavendran, K. and Sherwood, D. and Emmanuel, B. (2009) Observation of self-regulating response in LixMyMn2-yO4 (M = Mn, Ni): A study using density functional theory. Physica B: Condensed Matter, 404 (2). pp. 248-250. ISSN 0921-4526

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Density functional theory is used to understand the response of the transition metal–oxygen octahedra in LixMn2O4 and LixNi0.5Mn1.5O4 to lithium intercalation and de-intercalation. Electronic structure computations on these compounds for x ¼ 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.

Item Type: Article
Uncontrolled Keywords: Density functional theory; Lithium Manganate; Self-regulating response; State of charge; Solid state batteries
Subjects: Electrodics and Electrocatalysis
Depositing User: ttbdu cecri
Date Deposited: 02 Apr 2012 05:25
Last Modified: 02 Apr 2012 05:25
URI: http://cecri.csircentral.net/id/eprint/1174

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