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1999 Fiscal Year Final Research Report Summary

Structure Design and Development of Metal Oxide Superlattice as New Electronic Materials

Research Project

Project/Area Number 09355030
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section展開研究
Research Field 無機工業化学
Research InstitutionTOHOKU UNIVERSITY

Principal Investigator

MIYAMOTO Akira  Graduate School of Engineering, Tohoku Univ., Professor, 大学院・工学研究科, 教授 (50093076)

Co-Investigator(Kenkyū-buntansha) KAWASAKI Masashi  Department of Innovative and Engineering Materials, Tokyo Institute of Technology, Associate Professor, 大学院・総合理工学研究科, 助教授 (90211862)
YOSHIMOTO Mamoru  Materials and Structures Laboratory, Tokyo Institute of Technology, Associate Professor, 応用セラミックス研究所, 助教授 (20174998)
KOINUMA Hideomi  Materials and Structures Laboratory, Tokyo Institute of Technology, Professor, 応用セラミックス研究所, 教授 (70011187)
TAKAMI Seiichi  Graduate School of Engineering, Tohoku Univ., Research Associate, 大学院・工学研究科, 助手 (40311550)
KUBO Momoji  Graduate School of Engineering, Tohoku Univ., Research Associate, 大学院・工学研究科, 助手 (90241538)
Project Period (FY) 1997 – 1999
KeywordsNew Electronics Materials / Oxide Superlattice / Structure Design / Quantum dot / αAlィイD22ィエD2OィイD23ィエD2 / MgO / Crystal Growth Simulation / MOMODY
Research Abstract

Metal oxides have gained much attention as new electronics materials because of their interesting properties which can not be accomplished by the silicon electronics materials. The atomic control of the metal oxide structure is a key technology for the development of their new functionality. Especially, in order to develop the metal oxide superlattice which have a novel function, the structure design on atomic level which is based on the accurate chemical and physical theories are essential. Hence, in the present study we elucidated the 2-dimensional epitaxial growth process of metal oxide superlattice by theoretical chemistry, as well as we investigated how we can construct atomically flat and smooth hetero-interface, which combination of atomic layers is stable, and what is a best buffer layer to construct ideal hetero-interface. Concretely, we developed a novel molecular dynamics program MOMODY, which can simulate the crystal growth process of metal oxide superlattice. By using the … More above simulator we clarified the crystal growth mechanism of metal oxide electronics materials, hetero-interface structure, relaxation process of lattice mismatch, surface reaction, and surface defects. Moreover, we succeeded in the design of the best buffer layer and best crystal growth condition. Especially, we clarified that the BaO/SrO is a best buffer layer for the YBCO/SrTiOィイD23ィエD2(001) interface. Furthermore, we elucidated that MgO quantum dots can be fabricated on the sapphire(0001) surface and the stability of several MgO Miller plane controls the structure of MgO thin films and quantum dots. Moreover, we developed coarse-grained crystal growth simulator and accelerated quantum chemical molecular dynamics programs which enable us to simulate the large system and chemical reaction dynamics, respectively. Some of the simulation results were confirmed by the experiments and the validity of our design was demonstrated. Finally we concluded that this project produced much amount of fruitful results for the development of atomically controlled metal oxide superlattice by the development and application of our newly developed theories and programs. Less

  • Research Products

    (12 results)

All Other

All Publications (12 results)

  • [Publications] M.Kubo et al.: "Layer-by-Layer Homoepitaxial Growth Process of MgO(001)as Investigated by Molecular Dynamics,Density Functional Theory, and Computer Graphics"Journal of Chemical Physics. 107. 4416-4422 (1997)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Kubo et al.: "Atomic Control of Layer-by-Layer Epitaxial Growth on SrTiO_3(001) : Molecular Dynamics Simulations"Physical Review B. 56. 13535-13542 (1997)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Kubo et al.: "Molecular Dynamics Simulation on a Layer-by-layer Homoepitaxial Growth Process of SrTiO_3(001)"Journal of Chemical Physics. 109. 8601-8606 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Kubo et al.: "Layer-by-Layer Heteroepitaxial Growth Process of a BaO Layer on SrTiO_3(001)as Investigated by Molecular Dynamics"Journal of Chemical Physics. 109. 9148-9154 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Oumi et al.: "Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials"Japanese Journal of Applied Physics. 38. 2603-2605 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] A.Yamada et al.: "Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111)Surface"Japanese Journal of Applied Physics. 38. 2434-2437 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M. Kubo, Y. Oumi, R. Miura, A. Stirling, A. Miyamoto, M. Kawasaki, M. Yoshimoto, and H. Koinuma: "Layer-by-Layer Homoepitaxial Growth Process of MgO(001) as Investigated by Molecular Dynamics, Density Functional Theory, and Computer Graphics"Journal of Chemical Physics. Vol. 107. 4416-4422 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M. Kubo, Y. Oumi, R. Miura, A. Stirling, A. Miyamoto, M. Kawasaki, M. Yoshimoto, and H. Koinuma: "Atomic Control of Layer-by-Layer Epitaxial Growth o SrTiOィイD23ィエD2(001) : Molecular Dynamics Simulations"Physical revies B. Vol. 56. 13535-13542 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M. Kubo, Y. Oumi, R. Miura, A. Stirling, A. Miyamoto, M. Kawasaki, M. Yoshimoto, and H. Koinuma: "Molecular Dynamics Simulation on Layer-by-Layer Homoepitaxial Growth Process of SrTiOィイD23ィエD2(001)"Journal of Chemical Physics. Vol. 109. 8601-8606 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M. Kubo, Y. Oumi, R. Miura, A. Stirling, A. Miyamoto, M. Kawasaki, M. Yoshimoto, and H. Koinuma: "Layer-by-Layer Heteroepitaxial growth Process of a BaO Layer on SrTiOィイD23ィエD2(001) as Investigated by Molecular Dynamics"Journal of chemical Physics. Vol. 109. 9148-9154 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y. Oumi, H. Takaba, S. S. C. Ammal, M. Kubo, K. Teraishi, A. Miyamoto, M. Kawasaki, M. Yoshimoto, and H. Koinuma: "Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials"Japanese Journal of Applied Physics. Vol. 38. 2603-2605 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] A. Yamada, A. Endou, H. Takaba, K. Teraishi, S. S. C. Ammal, M. Kubo, K. G. Nakamura, M. Kitajima, and A. Miyamoto: "Tight-Binding Molecular Dynamics Simulation of Desorbed Sio Molecule during the Oxidation of Si(111) Surface"

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 2001-10-23  

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