Development of first-principles method for f-electron systmes and its application to calculations of magnetic anisotropy energy
| Project/Area Number |
26400330
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Condensed matter physics II
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| Research Institution | The University of Tokyo |
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Principal Investigator |
Akai Hisazumi 東京大学, 物性研究所, 特任教授 (70124873)
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| Research Collaborator |
OGURA Masako ルートヴィヒ・マクシミリアン大学, ミュンヘン, 研究員 (30397640)
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| Project Period (FY) |
2014-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2014: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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| Keywords | f電子系 / 磁気異方性 / 自己相互作用補正 / 最適化有効ポテンシャル / 交換相互作用 / フルポテンシャル / 非局所ポテンシャル / 国際情報交換 / 超微細相互作用 / 交換相互作用パラメータ / 自己相互作用 / 超微細磁場 |
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| Outline of Final Research Achievements |
The purposes of the present research are, firstly, to develop methods that enable us to treat the f-states of rare earth elements within the framework of the density functional theory, and second, to apply thus obtained methods for study of the electronic structure and magnetic properties of rare earth systems. Tow methods were developed: one is to include the self-interaction correction (SIC) to the f-states and the other is a full-potential version of the optimized effective potential method. The latter, which is completely within the framework of the density functional theory, turned out to be much more powerful than the former for the investigation of the electronic structure of f-electron systems. As applications of these methods, the electronic structure and magnetic anisotropy energy of rare earth permanent magnet materials were investigated.
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Report
(5 results)
Research Products
(82 results)
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[Presentation] 希土類磁石材料の探索2017
Author(s)
赤井久純
Organizer
ナノテクイニシャティブ研究会
Place of Presentation
メープル有馬、兵庫県神戸市
Year and Date
2017-01-09
Related Report
Invited
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[Presentation] f-states and magnetic anisotropy of rare-earth magnet2016
Author(s)
H. Akai
Organizer
EU-Japan Workshop on Computational Materials Design and Realization for Spintronics, Moltronics, Quantronics, Superconductivity and Topotoronics
Place of Presentation
Juelich研究所, Juelich, Germany
Year and Date
2016-09-19
Related Report
Int'l Joint Research / Invited
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[Presentation] Development of parameter-free dynamical mean field theory2015
Author(s)
M. Ogura, J. Minar, H. Ebert, and H. Akai
Organizer
Wilhelm und Else Heraeus-Seminar, Green’s Functions in ab initio Electronic Structure Calculations of Solids: From Implementations to Applications
Place of Presentation
Bad-Honnef, Bonn, Germany
Year and Date
2015-02-08 – 2015-02-11
Related Report
Invited
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