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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)
寺石 和夫  東北大学, 大学院・工学研究科, 助手 (40292239)
ADIL Fahmi  東北大学, 大学院・工学研究科, 講師 (20282105)
Project Period (FY) 1997 – 1999
Project Status Completed (Fiscal Year 1999)
Budget Amount *help
¥28,100,000 (Direct Cost: ¥28,100,000)
Fiscal Year 1999: ¥6,600,000 (Direct Cost: ¥6,600,000)
Fiscal Year 1998: ¥8,300,000 (Direct Cost: ¥8,300,000)
Fiscal Year 1997: ¥13,200,000 (Direct Cost: ¥13,200,000)
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 / エレクトロニクス材料 / 3次元周期境界条件密度汎関数計算 / ZnO / 紫外レーザー / ドーピング / SrTiO_3
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

Report

(4 results)
  • 1999 Annual Research Report   Final Research Report Summary
  • 1998 Annual Research Report
  • 1997 Annual Research Report
  • Research Products

    (30 results)

All Other

All Publications (30 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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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
    • Related Report
      1999 Final Research Report Summary
  • [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)

    • Related Report
      1999 Annual Research Report
  • [Publications] A.Yamada et al.: "Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si (III) Surface"Japanese Journal of Applied Physics. 38. 2434-2437 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] T.Onozu et al.: "Computational Studies on GaN Surface Polarity and InN/GoN Hetero structures by Density Functional Theory and Molecular Dynamics"Japanese Journal of Applied Physics. 38. 2544-2548 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] K.Teraishi et al.: "Use of Umbrella Sampling in the Calculation of the Potential of Mean Force for silicon surface Oxidation"Surface Science. 426. 290-297 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M.Kuvo et al.: "Chemical Vapor Deposition Process on the 2SM-5 (010) Surface as Investigated by Molecular Dynamics"The Journal of Physical Chemistry B. 103. 1876-1880 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] X.Yin et al.: "Reactivity of Lattice Oxygens Present in V_2O_5(010) : A Periodic First Principles Investigation"The Journal of Physical Chemistry B. 103. 1263-1269 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M.Kubo et al.: "Molecular Dynamics Simulation on a Layer-by-Loyer Homoepitatial Growth Process of SrTiO_3(001)" The Journal of Chemical Physics. 109. 8601-9606 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.Kubo et al.: "Layer-by-Layer Hetercepitatial Growth Process of a Bal Layer on SrTiO_3(001) as Investigated by Molecular Dynamics" The Journal of Chemical Physics. 109. 9148-9154 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] K.Suzuki et al.: "Moleculow Dynamics Simulation of Enhanced Oxyger Ion Diffusion in Strairel Yttria-Stabilized Zircenia" Applid Physics Letter. 73. 1502-1504 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] A.Chatterjee et al.: "Oxidation and stabilization of Onreconstructed Hydrogen-and Fluorine-Terminated Sil(100) Sarface:A Periodic Density Functional Study" The Journal of Physical Chemistry B. 102. 9215-9223 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] K.Teraishi et al.: "Quantum Chemical Study on the Oxidatian Process of a Hydrogen Terminated Si Surface" The Journal of Chemical Physics. 109. 1495-1504 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] K.Suzuki et al.: "Molecular Dynamics Simulations on Oxygen Ion Diffusion in Strained YSZ/CeO_2 Superlattice" Applied Surface Science. 130-132. 545-548 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.Kubo, et al.: "Atomic Control of Layer-by-Layer Epitaxial Growth on SrTiO_3(001) : Modecular Dynamics Simulations" Physical Review B. 56. 13535-13542 (1997)

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

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Kubo, et al: "Molecular Dynamics Study of Epitax ial Growth and Cluster Formation on MgO(001)" AIChE Journal. 43. 2765-2772 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] K.Tsujimichi, et al.: "Simulation of Atomic Force Microscopy Images of Cleared Mica Surfaces" The Journal of Physical Chemistry B. 101. 4260-4264 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] X.Yin, et al.: "Structure of TiO_2 Surfaces : A Molecular Dynamics Study" Applied Surface Science. 119. 199-202 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] A.Stirling, et al.: "I-point Density Functional Calculation on the Adsorption of Rhodium and Palladiurn Particles on MgO(001) Surface and Their Activity" The Journal of the Chemical Society,Faraday Transactions. 93. 1175-1178 (1997)

    • Related Report
      1997 Annual Research Report

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Published: 1997-04-01   Modified: 2016-04-21  

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