Accurate first principles calculations for x-ray spectroscopy from polyanion-type cathode materials for lithium ion battery
| Project/Area Number |
24760537
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical properties of metals
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| Research Institution | Osaka Prefecture University (2013)
Kyoto University (2012) |
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Principal Investigator |
IKENO Hidekazu 大阪府立大学, 21世紀科学研究機構, 講師 (30584833)
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| Project Period (FY) |
2012-04-01 – 2014-03-31
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2013: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2012: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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| Keywords | 原子・電子構造 / リチウムイオン二次電池 / XANES / 第一原理計算 / 量子化学 / 密度汎関数理論 / 多体効果 |
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| Research Abstract |
X-ray absorption near-edge structure (XANES) at L2,3-edges of transition metal is powerful technique to experimentally observe the change of electronic structure of transition metal ions in cathode during charge/discharge cycle. However, a reliable theoretical tool based on the quantum mechanics is indispensable for the analysis of these spectra. In this work, new first-principle many-electron approaches for L2,3-edge XANES, that can explicitly deal with the electronic correlations between large active space, are developed. Then, the theoretical fingerprints for transition metal L2,3-edge XANES of polyanion-type cathode materials that can be utilized for the analysis of experimental results are obtained by using these methods.
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Report
(3 results)
Research Products
(36 results)
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[Journal Article] Impact of local strain on Ti-L_<2,3> electron energy-loss near-edge structures of BaTiO_3 : a first-principles multiplet study2014
Author(s)
Shirou Ootsuki, Hidekazu Ikeno, Yuji Umeda, Yu Yonezawa, Hiroki Moriwake, Akihide Kuwabara, Osamu Kido, Satoko Ueda, Isao Tanaka, Yoshinori Fujikawa, and Teruyasu Mizoguchi
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Journal Title
Microscopy, available online
Volume: 63
Issue: 3
Pages: 249-254
DOI
Related Report
Peer Reviewed
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