Development of true-DMFT -first principles calculation of Mott transition-
| Project/Area Number |
23340102
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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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 (2013)
Osaka University (2011-2012) |
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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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| Co-Investigator(Kenkyū-buntansha) |
OGURA Masako 大阪大学, 大学院・理学研究科, 助教 (30397640)
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| Project Period (FY) |
2011-04-01 – 2014-03-31
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥5,980,000 (Direct Cost: ¥4,600,000、Indirect Cost: ¥1,380,000)
Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2012: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2011: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
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| Keywords | 動的平均場近似 / 第一原理電子状態計算 / KKRグリーン関数法 / モット転移 / 遷移金属カルコゲナイド |
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| Research Abstract |
For the purpose of discussing the electronic structure of transition metal compounds, in particular their metallicity, from the first-principles, we have developed a scheme that combines the dynamical mean-field theory (DMFT) with the KKR-Green's function method. As a possible first step, we have implemented the lowest order proper self-energy for the Coulombic interaction to the scheme and developed a computer code for it. The method is completely free from adjustable parameters, such as Hubbard U, which have been normally used in so-called first-principles DMFT so far. Using this scheme we have examined the feasibility of the method by applying it to magnetic transition metals and given an outlook for possible further improvements.
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Report
(4 results)
Research Products
(47 results)
