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Simulation of Defect Processes Induced by Electronic Excitation

Research Project

Project/Area Number 03045026
Research Category

Grant-in-Aid for international Scientific Research

Allocation TypeSingle-year Grants
SectionUniversity-to-University Cooperative Research
Research InstitutionNagoya University

Principal Investigator

ITOH Noriaki  Faculty of Science, Nagoya University, professor, 理学部, 教授 (90022996)

Co-Investigator(Kenkyū-buntansha) HEIFETS E.  ラトヴィア大学, 固体物理化学研究室, 研究員
PUCHIN V.  ラトヴィア大学, 固体物理化学研究室, 研究員
SHLUGER A.  ラトヴィア大学, 固体物理化学研究室, 教授
NAKAI Yasuo  Faculty of Science, Nagoya University, 理学部, 助教授 (40022719)
TANIMURA Katsumi  Faculty of Science, Nagoya University, 理学部, 助教授 (00135328)
V Puchin  ラトヴィア大学, 理学部, 研究員
E Heifets  ラトヴィア大学, 理学部, 研究員
A Shluger  ラトヴィア大学, 理学部, 教授
Project Period (FY) 1991 – 1993
Project Status Completed (Fiscal Year 1993)
Budget Amount *help
¥4,800,000 (Direct Cost: ¥4,800,000)
Fiscal Year 1993: ¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 1992: ¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 1991: ¥1,800,000 (Direct Cost: ¥1,800,000)
KeywordsExciton / Lattice relaxation / Defect formation / Electronic excitation / Atomic emission / F center / H center / 断熱ポテンシャルエネルギー曲面 / アブイニシオ計算 / 欠陥生成 / 断熱ポテンシャルエネルギ-曲面
Research Abstract

Relaxation of an exciton in the bulk of alkali halides and of an excited F center on the (100) surface of alkali halides are simulated using an ab initio quantum mechanical computer code.
The two-dimensional adiabatic potential energy surfaces (APES) of a F center on the NaCl (100) surface at the ground and excited states, for the perpendicular and parallel motion of an alkali atom neighboring the F center was obtained by optimizing the configuration at the excited state. It is shown that there is a potential barrier for the emission of the alkali atom at the excited state. The height of the barrier and the separation between the APES's for the ground state and excited state are found to be dependent on the direction of the emission. It appears that the emission is induced by the non-radiative transitions from the excited state to the ground state, for which a thermal potential barrier should be overcome. The result of the calculation is in accordance with the recent experimental results obtained in our laboratory.
The optical transition of the self-trapped hole and the H center, both of which consist of the halogen molecular ion, are studied by taking the configuration interaction into account. Without the configuration interaction, both the sigma and pi transition energies of the H center is found to be higher than the corresponding transition energies of the self-trapped hole, because of the smaller halogen-halogen distance. The sigma transition energy is found to be diminished by a relatively large configuration interaction between two sigma polarized transitions, while the pi transition is affected little by the configuration interaction. The result is in accordance with the experimental observation carried out recently in our laboratory.

Report

(3 results)
  • 1993 Final Research Report Summary
  • 1992 Annual Research Report
  • 1991 Annual Research Report
  • Research Products

    (9 results)

All Other

All Publications (9 results)

  • [Publications] V.E.Puchin: "Model of self-trapped excitons in alkali halides" Physical review B. 47. 6226-6240 (1993)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] V.E.Puchin: "Theoretical studies of atomic emission and defect formation by electronic excitation at the (100) surface of NaCl" Physical review B. 47. 10760-10768 (1993)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] V.E.Puchin: "Theoretical study of Na-atom emission from NaCl (100) surfaces" Physical review B. 49(in print). (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] V.E.Puchin: "Model of self-trapped excitons in alkali halides" Physical review B. 47. 6226-6240 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] V.E.Puchin: "Theoretical studies of atomic emission and defect formation by electronic excitation at the (100) surface of NaCl" Physical review B. 47. 10760-10768 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] V.E.Puchin: "Theoretical study of Na-atom emission from NaCl (100) surfaces" Physical review B. 49 (in print). (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] V. E. Puchin, A. L. Shluger K. TANIMURA and N. ITOH: "On the Model of the Self-Trapped Excitions in Alkali Halides" Phys. Rev. B.

    • Related Report
      1992 Annual Research Report
  • [Publications] V. E. Puchin, S. L. Shluger and N. ITOH: "Theoretical Studies of Atomic Emission and Defect Formation by Electronic" Phys. Rev. B.

    • Related Report
      1992 Annual Research Report
  • [Publications] K.Tanimura,T.Suzuki and N.Itoh: "Resonance Raman Scattering of the Self-Trapped Exciton in Alkali Haslides" Phys.Rev.Letters.

    • Related Report
      1991 Annual Research Report

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Published: 1991-04-01   Modified: 2016-04-21  

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