| Project/Area Number |
23340102
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (B)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Condensed matter physics II
|
|---|
| Research Institution | The University of Tokyo (2013)
Osaka University (2011-2012) |
|---|
Principal Investigator |
AKAI Hisazumi 東京大学, 物性研究所, 特任教授 (70124873)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
OGURA Masako 大阪大学, 大学院・理学研究科, 助教 (30397640)
|
|---|
| Project Period (FY) |
2011-04-01 – 2014-03-31
|
| Project Status |
Completed (Fiscal Year 2013)
|
| 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)
|
|---|
| 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 |
|---|
| 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.
|
