Development of the First-Principles Theory of Long-Range Electron Correlations Based on the Nonlocal Effective Medium and Its Application to the Iron Compounds
| Project/Area Number |
25400404
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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 |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | University of the Ryukyus |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
内田 尚志 北海道科学大学, 高等教育支援センター, 教授 (90265059)
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| Project Period (FY) |
2013-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2016: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2014: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Keywords | 電子相関 / 第一原理計算 / 運動量依存局所変分理論 / 非対角有効場 / 非局所電子相関 / 鉄系化合物 / 第一原理運動量依存局所変分理論 / 相関エネルギー / 局所電荷揺らぎ / 局在モーメントの振幅 / 電荷揺らぎ / 運動量分布関数 / 第１原理計算 / 長距離電子相関 / 有限温度非局所動的ＣＰＡ理論 / 射影演算子ＣＰＡ理論 / 射影演算子CPA理論 / 有限温度非局所動的CPA理論 |
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| Outline of Final Research Achievements |
The first-principles momentum dependent local ansatz theory has been constructed by combining the momentum dependent local ansatz theory with the first-principles tight-binding LDA+U Hamiltonian. Theory has been applied to the iron-group transition metals from Sc to Cu. It is found that (1) the overestimate of the magnetic energy in the band theory originates in the lack of the Hund energy gain in the paramagnetic state, (2) enhancement of the amplitude of local moments is quantitatively explained by the Hund energy coupling, (3) momentum distribution functions are strongly deviated from the Fermi-Dirac function due to electron correlations in the rate transition metals, and (4) associated mass enhancement factors explain the experimental data of the low temperature specific heats. The theory provides us with a base to construct the first-principles self-consistent projection operator method for nonlocal excitations.
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Report
(5 results)
Research Products
(40 results)
