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Electronic state of manganese dioxide substituted with iron

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Abstract

The electronic states of Mn15O56 and Mn14FeO56 cluster models were theoretically calculated by the DV-Xα method, a first principle molecular orbital method that adopts the Hartree-Fock-Slater approximation. The Mn14FeO56 cluster model, wherein an Fe atom is substituted for the centermost Mn atom, shows a lower energy band gap than Mn15O56. The Fe atom substituted for the centermost Mn atom in the Mn15O56 model affects the interaction of Mn-3d and O-2p, as well as Fe-3d and O-2p. It is concluded that the electrical conductivity of Mn14FeO56 is improved over that of Mn15O56 by the substitution of the Fe atom for the Mn atom.

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Authors and Affiliations

  1. AMARL, Korea Electrotechnology Research Institute, 28-1, Sungju-dong, Changwon-si, Gyeongnam, 641-120, Korea

    Bong-Seo Kim, Dong-Yoon Lee, Min-Wook Oh, Bok-Ki Min, Su-Dong Park & Hee-Woong Lee

  2. School of Material Science and Engineering, Pusan National University, San 30, Jangjeon-dong, Geumjeong-gu, Busan, 609-735, Korea

    Won-Sub Chung

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  1. Bong-Seo Kim
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  2. Dong-Yoon Lee
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  4. Bok-Ki Min
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  5. Su-Dong Park
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  6. Hee-Woong Lee
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Correspondence to Bong-Seo Kim.

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Kim, BS., Lee, DY., Oh, MW. et al. Electronic state of manganese dioxide substituted with iron. Met. Mater. Int. 15, 63–67 (2009). https://doi.org/10.1007/s12540-009-0063-2

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  • DOI: https://doi.org/10.1007/s12540-009-0063-2

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