First principles calculations for litiated manganese oxides

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First principles calculations using the local-spin-density-functional theory 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.

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753 Kilobytes pages

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Benedek, R; Prasad, R; Thackeray, M; Wills, J M & Yang, L H December 22, 1998.

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First principles calculations using the local-spin-density-functional theory 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.

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753 Kilobytes pages

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  • Materials Research Society Fall Meeting, Boston, MA (US), 11/30/1998--12/04/1998

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  • Report No.: UCRL-JC-132838
  • Report No.: DP0101031
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 14719
  • Archival Resource Key: ark:/67531/metadc625103

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  • December 22, 1998

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  • June 16, 2015, 7:43 a.m.

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  • May 6, 2016, 1:23 p.m.

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Benedek, R; Prasad, R; Thackeray, M; Wills, J M & Yang, L H. First principles calculations for litiated manganese oxides, article, December 22, 1998; California. (digital.library.unt.edu/ark:/67531/metadc625103/: accessed May 24, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.