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Theoretical Study, on the Interface Electronic Properties of Materials

Research Project

Project/Area Number 12838007
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 複合化集積システム
Research InstitutionKYOTO 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)
KeywordsInterface 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)
  • 2001 Annual Research Report   Final Research Report Summary
  • 2000 Annual Research Report
  • Research Products

    (21 results)

All Other

All Publications (21 results)

  • [Publications] A.Tachibana: "Electronic Energy Density in Chemical Reaction Systems"J. Chem. Phys.. 115. 3497-3518 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Tachibana: "First-Principle Theoretical Study on Epitaxial Crystal Growth of GaN"phys. stat. sol.. 188. 579-582 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Tachibana: "Quantum Chemical Study of Gas-Phase Reactions of Trimethylaluminium and Triethylaluminium with Ammonia in III-V Nitride Semiconductor Crystal Growth"J. Crystal Growth. (in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Tachibana: "High-Spin Electronic Interaction of Small Lithium and Sodium Cluster Formation in the Excited States"J. Chem. Phys.. (in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Tachibana: "Stress Induced Phenomena in Metallization"American Institute of Physics (in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Tachibana: "Electronic Energy Density in Chemical Reaction Systems"J. Chem. Phys.. 115. 3497-3518 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Tachibana: "First-Principle Theoretical Study on Epitaxial Crystal Growth of GaN"phys. stat. sol.. 188. 579-582 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Tachibana: "Quantum Chemical Study of Gas-Phase Reactions of Trimethylalurainiura and Triethylaluminium with Ammonia in III-V Nitride Semiconductor Crystal Growth"J. Crystal Growth. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Tachibana: "High-Spin Electronic Interaction of Small Lithium and Sodium Cluster Formation in the Excited States"J. Chem. Phys.. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Tachibana: "First-Principle Theoretical Study on the Dynamical Electronic Characteristics of Electromigration in the Bulk, Surface and Grain Boundary"American Institute of Physics. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Tachibana: "Electronic Energy Density in Chemical Reaction Systems"J.Chem.Phys.. 115. 3497-3518 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] A.Tachibana: "First-Principle Theoretical Study on Epitaxial Crystal Growth of GaN"phys.stat.sol.. 188. 579-582 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] A.Tachibana: "Quantum Chemical Study of Gas-Phase Reactions of Trimethylaluminium and Triethylaluminium with Ammonia in III-V Nitride Semiconductor Crystal Growth"J.Crystal Growth. (in press).

    • Related Report
      2001 Annual Research Report
  • [Publications] A.Tachibana: "High-Spin Electronic Interaction of Small Lithium and Sodium Cluster Formation in the Excited States"J.Chem.Phys.. (in press).

    • Related Report
      2001 Annual Research Report
  • [Publications] A.Tachibana: "Stress Induced Phenomena in Metallization"American Institute of Physics (in press).

    • Related Report
      2001 Annual Research Report
  • [Publications] Akitomo Tachibana: "Quantum Chemical Study of Aluminum CVD Reaction for Titanium Nitride (111) Surface with Terminal Fluorine"Journal of Molecular Structure (Theochem). 506(1-3). 273-286 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Ken Sakata: "Quantum-Chemical Study on the Reaction between GeF_4 and Si_2H_6"Chemical Physics Letters. 320(5-6). 527-534 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Osamu Makino: "Quantum Chemical Mechanism in Parasitic Reaction of AlGaN Alloys Formation"Applied Surface Science. 159-160. 374-379 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Koichi Nakamura: "Quantum Chemical Study of Parasitic Reaction in III-V Nitride Semiconductor Crystal Growth"Journal of Organometallic Chemistry. 611(1-2). 514-524 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Osamu Makino: "Theoretical Study of Penetration Reaction of Fluorine Atoms and Ions into Hydrogen-Terminated Si(111) Thin Film"Thin Solid Films. 374(2). 143-149 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Koichi Nakamura: "Regional Density Functional Theory for Crystal Growth in GaN"Journal of Crystal Growth. 221(1-4). 765-771 (2000)

    • Related Report
      2000 Annual Research Report

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Published: 2000-04-01   Modified: 2016-04-21  

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