Electronic structures and theoretical voltage of LiNi<SUB>0.5</SUB>Mn<SUB>1.5</SUB>O<SUB>4</SUB> by first principles calculations
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- Kuwabara Akihide
- Japan Fine Ceramics Center
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- Fisher Craig
- Japan Fine Ceramics Center
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- Ikuhara Yumi
- Japan Fine Ceramics Center
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- Moriwake Hiroki
- Japan Fine Ceramics Center
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- Ikuhara Yuichi
- Japan Fine Ceramics Center The University of Tokyo
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- Oki Hideki
- Toyota Motor Corporation
Bibliographic Information
- Other Title
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- 第一原理計算によるスピネル型LiNi<SUB>0.5</SUB>Mn<SUB>1.5</SUB>O<SUB>4</SUB>の電子構造と理論電位
Abstract
Ionic configurations and total energies of ordered-spinel LiNi0.5Mn1.5O4 were systematically computed by first principles calculation. Our calculations reveal that a ferrimagnetic P4332 structure is the most stable state. Electronic structures of the P4332 phase were investigated. The redox reaction ofLiNi0.5Mn1.5O4 is attributed to changes in valence states of Ni ions. Valence states of Mn ions make less contribution. We evaluated theoretical voltages of hypothetical spinel compound such as LiNi0.5Ti1.5O4. Our calculations reveal that they also have theoretical voltages of about 5V.
Journal
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- Preprints of Annual Meeting of The Ceramic Society of Japan<br> Preprints of Fall Meeting of The Ceramic Society of Japan
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Preprints of Annual Meeting of The Ceramic Society of Japan<br> Preprints of Fall Meeting of The Ceramic Society of Japan 2012S (0), 594-594, 2012
The Ceramic Society of Japan
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Details 詳細情報について
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- CRID
- 1390001205622889728
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- NII Article ID
- 130006983027
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- Text Lang
- ja
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- Data Source
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- JaLC
- CiNii Articles
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- Abstract License Flag
- Disallowed