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First Principles Calculations for Lithiated Manganese Oxides

Published online by Cambridge University Press:  10 February 2011

R. Prasad ,
R. Benedek ,
M. M. Thackeray ,
J. M. Wills  and
L. H. Yang
R. Prasad
Affiliation:
Chemical Technology Division, Argonne National Laboratory
R. Benedek
Affiliation:
Chemical Technology Division, Argonne National Laboratory
M. M. Thackeray
Affiliation:
Chemical Technology Division, Argonne National Laboratory
J. M. Wills
Affiliation:
Theoretical Division, Los Alamos National Laboratury, Los Alamos, New Mexico
L. H. Yang
Affiliation:
Condensed-Matter Physics Division, Lawrence Livermore National Laboratory
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Abstract

First principles calculations within the local-spin-density-functional theory (LSDFT) framework are presented of densities of electronic states for MnO, LiMnO2 in the monoclinic and orthorhombic structures, cubic LiMn204 spinel and λ-MnO2 (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 LiMnO2 are presented, and the destabilization of a monoclinic relative to a rhombohedral structure is discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 548: Symposia EE – Solid State Ionics V , 1998 , 137
Copyright
Copyright © Materials Research Society 1999

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References

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