2010 Fiscal Year Final Research Report
Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculations
| Project/Area Number |
19350070
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (B)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Functional materials chemistry
|
|---|
| Research Institution | Osaka University |
|---|
Principal Investigator |
OKUMURA Mitsutaka Osaka University, 大学院・理学研究科, 教授 (40356712)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
KAWAKAMI Takashi 大阪大学, 大学院・理学研究科, 助教 (30321748)
KITAGAWA Yasutaka 大阪大学, 大学院・理学研究科, 助教 (60362612)
NAGAO Hidemi 金沢大学, 大学院・自然科学研究科, 助教 (30291892)
YAMANAKA Syuusuke 大阪大学, 大学院・理学研究科, 助教 (10324865)
|
|---|
| Project Period (FY) |
2007 – 2010
|
| Keywords | 有機磁性体 / 磁気的相互作用 / 有機金属錯体 / 有効交換相互作用 / 磁気異方性 / 伝導性 / スピンシミュレーション / 第一原理計算 |
|---|
| Research Abstract |
Molecular based materials have been attracting scientific and industrial interests owing to its characteristics related to conductivity and magnetism. In order to investigate the electronic state of them, hybrid DFT and post HF calculations were carried out. After the first principle calculations of them, the chemical physics properties, such as magnetic phase transition temperatures and conductivities, are obtained by using additional computational simulations based on the first principle calculation results. These simulation results are in good agreement with the experimental results. Therefore, it could be concluded that our computational calculation would be one of the most powerful tool for estimating the properties of molecular based materials.
|
