Influence of sequential lithium insertions on the physical properties of spinel manganese oxide
We present first principles studies based on density functional theory (DFT) to investigate the lithium intercalation process in spinel manganese oxide compound. The lattice volume change, energetics, and insertion voltage were systematically examined upon sequential lithium insertions into the latt...
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| Veröffentlicht in: | International journal of quantum chemistry 2007, Vol.107 (1), p.225-231 |
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| container_end_page | 231 |
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| container_issue | 1 |
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| container_title | International journal of quantum chemistry |
| container_volume | 107 |
| creator | Ning, Liancai Wu, Jinping Zhou, Chenggang Yao, Shujuan Pi, Zhenbang Cheng, Hansong |
| description | We present first principles studies based on density functional theory (DFT) to investigate the lithium intercalation process in spinel manganese oxide compound. The lattice volume change, energetics, and insertion voltage were systematically examined upon sequential lithium insertions into the lattice. The charge transfer mechanism upon lithium intercalation was studied by analyzing the calculated spectra of density of states. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
| doi_str_mv | 10.1002/qua.21017 |
| format | Article |
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The lattice volume change, energetics, and insertion voltage were systematically examined upon sequential lithium insertions into the lattice. The charge transfer mechanism upon lithium intercalation was studied by analyzing the calculated spectra of density of states. © 2006 Wiley Periodicals, Inc. 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J. Quantum Chem</addtitle><description>We present first principles studies based on density functional theory (DFT) to investigate the lithium intercalation process in spinel manganese oxide compound. The lattice volume change, energetics, and insertion voltage were systematically examined upon sequential lithium insertions into the lattice. The charge transfer mechanism upon lithium intercalation was studied by analyzing the calculated spectra of density of states. © 2006 Wiley Periodicals, Inc. 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| ispartof | International journal of quantum chemistry, 2007, Vol.107 (1), p.225-231 |
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| subjects | electronic structure of lithium manganese oxide sequential insertion voltage spinel lithium manganese oxide |
| title | Influence of sequential lithium insertions on the physical properties of spinel manganese oxide |
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