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Author Ragavendran, K. ♦ Sherwood, D. ♦ Emmanuel, B.
Source CSIR-Central Electrochemical Research Institute
Content type Text
Publisher Elsevier
File Format PDF
Copyright Year ©2009
Language English
Subject Domain (in DDC) Natural sciences & mathematics ♦ Chemistry & allied sciences ♦ Technology ♦ Engineering & allied operations ♦ Applied physics
Subject Keyword Electrodics and Electrocatalysis
Abstract 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.
Educational Use Research
Education Level UG and PG
Learning Resource Type Article
Publisher Date 2009-01-01
Journal PeerReviewed