2012 Fiscal Year Final Research Report
First-principles electronic structure calculation of topologically disordered systems
| Project/Area Number |
23654133
|
|---|
| Research Category |
Grant-in-Aid for Challenging Exploratory Research
|
| Allocation Type | Multi-year Fund |
|---|
| Research Field |
Mathematical physics/Fundamental condensed matter physics
|
|---|
| Research Institution | Osaka University |
|---|
Principal Investigator |
AKAI Hisazumi 大阪大学, その他部局等, 名誉教授 (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 – 2012
|
| Keywords | トポロジカル不規則 / 第一原理電子状態計算 / KKRグリーン関数法 / CPA法 / フォノン励起 / 電子フォノン散乱 |
|---|
| Research Abstract |
Two methods that enable us to calculate the electronic structure of systems with topological disorder from first-principles are developed. One is suitable for systems that have weak topological disorder such as crystals with frozen phonons. The other is for systems with strong topological disorder. Amorphous and liquid metals are the examples of the latter. Using the former, the effects of the electron-phonon scattering on the electrical conductivity are successfully calculated. For the latter various singularities arising in the electron Green’s function have been clarifies and the method to avoid them are investigated.
|
