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Theoretical Study of Novel Structures of Materials by Electronic Excitation and Unified Model

Research Project

Project/Area Number 07304067
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section総合
Research Field 固体物性Ⅰ(光物性・半導体・誘電体)
Research InstitutionYamaguchi University

Principal Investigator

SHINOZUKA Yuzo  Yamaguchi University Fuculty of Engeneering Professor, 工学部, 教授 (30144918)

Co-Investigator(Kenkyū-buntansha) KATAYAMA Hiroshi (YOSHIDA Hiroshi)  Osaka University Inst.of Scientific Industrial Research Professor, 産業科学研究所, 教授 (30133929)
KAYANUMA Yosuke  Osaka Prefectural University Engineering Professor, 工学部, 教授 (80124569)
NAKAYAMA Takashi  Chiba University Science Assistant Professor, 理学部, 助教授 (70189075)
SUMI Hitoshi  Tsukuba University Materials Science Professor, 物質工学系, 教授 (10134206)
OSHIYAMA Atsushi  Tsukuba University Physics Professor, 物理学系, 教授 (80143361)
Project Period (FY) 1995 – 1996
Project Status Completed (Fiscal Year 1996)
Budget Amount *help
¥2,900,000 (Direct Cost: ¥2,900,000)
Fiscal Year 1996: ¥2,900,000 (Direct Cost: ¥2,900,000)
Keywordselectronic excitation / defect reaction / metastable structure / non-equilibrium material / structural change / relaxation dynamics / first-principle calculation / impurity defect
Research Abstract

1) A variety of possible configurations of metastable structures has been calculated and proposed for s-p bonding materials, especially on nano-size cluster systems, surfaces, point defects and amorphous states. The relations among them and also between that of bulk system are clarified. The co-doping method is proposed for p- or n-type valence control of wide gap semiconductors.
2) Theories for optical processes are developed for semiconductor hetero interfaces and surfaces, and for one-dimensional and mesoscopic organic materials.
3) A general theory is proposed for the transition of electronic-atomic systems both describing the static limit (tunnel process) and the dynamical limit (level crossing). The mechanisms are proposed for the desorptin of an adatom on a semiconductor surface and also for the atom manipulation by a tip of STM.
4) Nonmetallic crystalline materials are classified into five types, F,SI,SII,SIII,and U,according to the character of a relaxd photo-created exciton, the degree of the lattice relaxation and the way of exciton annihilation.
In order to understand completely the structural change by electronic excitation in condensed matter, it is necessary to know (a) the character of the ground state (atomic configuration and electronic state), (b) the way of excitation (by photon or high energy particle ; valence excitation or core excitation) and the character of the electronic excited state, (c) the relaxation path in space and time and (d) the character of the relaxd excited state. The investigation of each mechanism and their unification enable us to understand deeply the bondings of condensed matter and have a guiding principle to fabricate novel structures of materials.

Report

(3 results)
  • 1996 Annual Research Report   Final Research Report Summary
  • 1995 Annual Research Report
  • Research Products

    (48 results)

All Other

All Publications (48 results)

  • [Publications] Y.Shinozuka: "Symmetry-Breaking Electronic-Atomic Processes in s-p Bonding Materials" Proc.19th Taniguchi Symposium,ed K.Nasu (Springer,1997). 229-236 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] Y.Okamoto: "First-principles Calculations on Mg Impurity and Mg-H Complex in GaN" Jpn.J.Appl.Phys.35. L807-L809 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] H.Sumi: "Electron Transfer via a Midway Molecule as Seen in Primary Processes in Photosynthesis ; Superexchange or Sequential,or Unified ?" Adriatico Research Conference on Electron and Ion Transfer in Condensed Media. (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Abe: "Optical and Dynamical Properties of One-Dimensional Excitons in Conjugated Polymers" Materials and Measurements in Molecular Electronics (Springer Proceedings in Physics). 81. 85-95 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Uda: "Electronic and Optical Properties of Hydrogenated Silicon clusters" Surface Reviews and Letters. 3. 127- (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Nakayama: "Electronic and Optical Properties of Alkali Halides KBr/Rb Cl Superlattices" J.Phys.Soc.Jpn.65. 2188-2193 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] J.Yamauchi: "First-Prinsiples Study on Energetics of C BN (001) Reconstructed" Surfaces.Phys.Rev.B54. 5586-5603 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] H.Aizawa: "First-Priniciples investigation of photo-induced desorption of CO and NO from Pt (111)" Surf.Sci.363. 223-228 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] R.Saito: "Tunneling conductance of connected carbon nanotubes" Phys.Rev.B53. 2044-2050 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Saito: "Electronic Structure of Si20 Fullerene and Solid Si20" Surf.Rev.Lett.3. 721-728 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] Y.Toyozawa: "The Instabilities of Excitons in Deformable Lattice and the Photo-Induced Phase Transition" Proc.19th Taniguchi Symposium,ed K.Nasu (Springer,1997). 17-24 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] K.Matsunaga: "Electronic States and Chemical Bondings of an Interstitial Cation in Ionic Compounds with Rock-Salt Structure" J.Phys.Soc.Jpn.65. 3582- (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Tanaka: "Lattice Relaxation and Resonant X-Ray Emission of C 1s Core Exciton in Diamond" Solid State Commun. 100. 77-81 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] H.Katayama-Yoshida: "Physics and Control of Atomic Displacements of Defects in Semiconductors Induced by Electronic Excitation [Invited Paper]" Modelling and Simulation for Materials Design (Edited by S.Nishijima and H.Onodera). (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] Y.Shinozuka: "Symmetry-Breaking Electronic-Atomic Processes in s-p Bonding Materials." Proc.19th Taniguchi Symposium, ed K.Nasu (Springer, 1997). 229-236 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] Y.Okamoto: "Fist-principles Calculations on Mg Impurity and Mg-H Complex in GaN." Jpn.J.Appl.Phys.Vol.35. L807-L809 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] H.Sumi: "Electron Transfer via a Midway Molecule as Seen in Primary Processes in Photosynthesis ; Superexchange or Sequential, or Unified? ." Adriatico Research Conference on Electron and Ion Transfer in Condensed Media. (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Abe: "Optical and Dynamical Properties of One-Dimensional Excitons in Conjugated Polymers." Materials and Measurements in Molecular Electronics (Springer Proceedings in Physics). Vol.81. 85-95 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Uda: "Electronic and Optical Properties of Hydrogenated Silicon Clusters." Surface Reviews and Letters. Vol.3. 127 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Nakayama: "Electronic and Optical Properties of Alkali Halides KBr/RbCl Superlattices." J.Phys.Soc.Jpn.Vol.65. 2188-2193 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] J.Yamauchi: "First-Prinsiples Study on Energetics of C BN (001) Reconstructed." Surfaces.Phys.Rev.B54. 5586-5603 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] H.Aizawa: "First-principles investigation of photo-induced desorption of CO and NO from Pt (111)." Surf.Sci.Vol.363. 223-228 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] R.Saito: "Tunneling conductance of connected carbon nanotubes." Phys.Rev.B53. 2044-2050 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Saito: "Electronic Structure of Si20 Fullerene and Solid Si20" Surf.Rev.Lett.Vol.3. 721-728 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] Y.Toyozawa: "The Instabilities of Excitons in Deformable Lattice and the Photo-Induced Phase Transition." Proc.19th Taniguchi Symposium, ed K.Nasu (Springer, 1997). 17-24 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] K.Matsunaga: "Electronic States and Chemical Bondings of an Interstitial Cation in Ionic Compounds with Rock-Salt Structure." J.Phys.Soc.Jpn.Vol.65. 3582 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Tanaka: "Lattice Relaxation and Resonant X-Ray Emission of C 1s Core Exciton in Diamond." Solid State Commun. Vol.100. 77-81 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] H.Katayama-Yoshida: "Physics and Control of Atomic Displacements of Defects in Semiconductors Induced by Electronic Excitation." Modelling and Simulation for Materials Design (Edited by S.Nishijima and H.Onodera). (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] Y.Shinozuka: "Symmetry-Breaking Electronic-Atomic Processes in s-p Bonding Materials" Proc.19th Taniguchi Symposium,ed K.Nasu(Springer,1997). 229-236 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] Y.Okamoto: "First-principles Calculations on Mg Impurity and Mg-H Complex in GaN" Jpn.J.Appl.Phys.35. L807-L809 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] H.Sumi: "Electron Transfer via a Midway Molecule as Seen in Primary Processes in Photosynthesis;Superexchange or Sequential,or Unified?" Adriatico Research Conference on Electron and Ion Transfer in Condensed Media. (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] S.Abe: "Optical and Dynamical Properties of One-Dimensional Excitons in Conjugated Polymers" Materials and Measurements in Molecular Electronics(Springer Proceedings in Physics). 81. 85-95 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] T.Uda: "Electronic and Optical Properties of Hydrogenated Silicon clusters" Surface Reviews and Letters. 3. 127 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] T.Nakayama: "Electronic and Optical Properties of Alkali Halides KBr/RbCl Superlattices" J.Phys.Soc.Jpn.65. 2188-2193 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] J.Yamauchi: "First-Prinsiples Study on Energetics of C BN(001)Reconstructed" Surfaces.Phys.Rev.B54. 5586-5603 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] H.Aizawa: "First-principles investigation of photo-induced desorption of CO and NO from Pt(111)" Surf.Sci.363. 223-228 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] R.Saito: "Tunneling conductance of connected carbon nanotubes" Phys.Rev.B53. 2044-2050 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] S.Saito: "Electronic Structure of Si20 Fullerene and Solid Si20" Surf.Rev.Lett.3. 721-728 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] Y.Toyozawa: "The Instabilities of Excitons in Deformable Lattice and the Photo-Induced Phase Transition" Proc.19th Taniguchi Symposium,ed K.Nasu(Springer,1997). 17-24 (1997)

    • Related Report
      1996 Annual Research Report
  • [Publications] K.Matsunaga: "Electronic States and Chemical Bondings of an Interstitial Cation in Ionic Compounds with Rock-Salt Structure" J.Phys.Soc.Jpn.65. 3582 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] S.Tanaka: "Lattice Relaxation and Resonant X-Ray Emission of C 1s Core Exciton in Diamond" Solid State Commun. 100. 77-81 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] H.Katayama-Yoshida: "Physics and Control of Atomic Displacements of Defects in Semiconductors Induced by Electronic Excitation[Invited Paper]" Modelling and Simulation for Materials Design(Edited by S.Nishijima and H.Onodera). (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] Y.Shinozuka: "Extrinsic Self-Trapping of an Electron in Quantum-Well Structures" Materials Science Forum. 196-201. 403-408 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] A.Oshiyama: "Covalency,Elasticity and Electron Correlation in Si Vacancies" Applied Surface Science. 85. 239-245 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] H.Sumi: "Peculiaritis in Exciton-Polaron Formation and Self-Trapping in Low Dimensions" SPIE Proc.Ser.2362. 108-119 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] M.Murayama: "Ab initio Calculations of Two-photon-absorption Spectra in Semiconductors" Phys.Rev.B. 52. 4986-4997 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] S.Saito: "Electronic Structure of Si_<46>and Na_2Ba_6Si_<46>" Phys.Rev.B. 51. 2628-2631 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] H.Katayama-Yoshida: "Electronic Structure and Dynamics of Defects in Semiconductors by ab initio Quantum Molecular Dynamics" Computational Physics as a New Frontier in Condensed Matter Research. 2693-2696 (1995)

    • Related Report
      1995 Annual Research Report

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Published: 1996-04-01   Modified: 2021-10-08  

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