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First principles calculations for lithiated manganese oxides.

By R. Prasad

Abstract

First principles calculations within the local-spin-density-functional theory (LSDFF) framework are presented of densities of electronic states for MnO, LiMnO{sub 2} in the monoclinic and orthorhombic structures, cubic LiMn{sub 2}O{sub 4} spinel and {lambda}-MnO{sub 2} (delithiated spinel), all in antiferromagnetic spin configurations. The changes in energy spectra as the Mn oxidation state varies between 2+ and 4+ are illustrated. Preliminary calculations for Co-doped LiMnO{sub 2} are presented, and the destabilization of a monoclinic relative to a rhombohedral structure is discussed

Topics: 25 Energy Storage, Electronic Structure, Manganese Oxides, Crystal Structure, Energy Spectra, 36 Materials Science, Cobalt, Lithium Oxides, Doped Materials, Valence, Metal-Nonmetal Batteries, Spinels, Spin
Publisher: Argonne National Laboratory
Year: 1998
DOI identifier: 10.1557/proc-548-137
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Provided by: UNT Digital Library
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