Theoretical Study, on the Interface Electronic Properties of Materials
| Project/Area Number |
12838007
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
複合化集積システム
|
|---|
| Research Institution | KYOTO UNIVERSITY |
|---|
Principal Investigator |
TACHIBANA Akitomo Kyoto University, Graduate School of Engineering, Professor, 工学研究科, 教授 (40135463)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
NAKAMURA Koichi Kyoto University, Graduate School of Engineering, Research associate, 工学研究科, 助手 (20314239)
|
|---|
| Project Period (FY) |
2000 – 2001
|
| Project Status |
Completed (Fiscal Year 2001)
|
| Budget Amount *help |
¥3,600,000 (Direct Cost: ¥3,600,000)
Fiscal Year 2001: ¥700,000 (Direct Cost: ¥700,000)
Fiscal Year 2000: ¥2,900,000 (Direct Cost: ¥2,900,000)
|
|---|
| Keywords | Interface quantum chemistry / Control of reactivity / Regional density functional theory / Irreversible thermodynamics / Quantum design / Quantum mechanical law of mass action / Mesoscopic / Eectric chemical potential inequality principle |
|---|
| Research Abstract |
1. New formulas for the driving force of eleotromigration have been found using new concepts of the kinetic energy density, the tension density, and the effective charge tensor density. The new "dynamic" wind charge tensor density is revealed over and above the conventional "static" wind charge tensor density. Some numerical analyses have been demonstrated for possible application to electromigration reliability problems of ULSI devices in the Al bulk, surface, and grain boundary, where extremely high current densities should be maintained through ultra thin film interconnects.
2. First-principle calculations were performed in the Ga and N adsorption process of crystal growth in GaN with surface orientations of (0001), (000-1), (1-100), and (11-20). The Ga-chemical potential of the (0001) surface and the N-chemical potential of the (000-1) surface are respectively the lowest of the four orientationsand the clear dependency of crystal growth in GaN on the surface orientation. The image o
… More
f the driving force of crystal growth was displayed in terms of the quantum energy densities.
3. Electronic state has been investigated for the Si02 thin film and crystal with the interstitial hydrogen atom under the external electric field. The interstitial hydrogen atom reduces the large band gap of Si02, and the dielectric breakdown by the interstitial hydrogen atom can be observed clearly. The image of electronic stress was given in terms of the quantum energy densities. We have also simulated the dynamics of the interstitial hydrogen atom under the external electric field.
4. Electronic state and dielectric properties have been analyzed for cubic Zr02 and Hf02 crystals under the external electric field. Our method of the first-principle calculation with uniform external electric field can represent the proper polarization in crystal. The image of electronic stress was given in terms of the quantum energy densities. The dielectric constant of Zr02 and Hf02 crystals can be computed by using the ground-state wave functions according to the perturbation theory. Less
|
Report
(3 results)
Research Products
(21 results)
