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Research on Electronic Functional Materials and their Calculating Methods

Research Project

Project/Area Number 11166261
Research Category

Grant-in-Aid for Scientific Research on Priority Areas (A)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionNihon University

Principal Investigator

CHIKATOSHI Satoko  College of Humanities and Sciences, Professor, 文理学部, 教授 (30113426)

Co-Investigator(Kenkyū-buntansha) ISHIDA Hiroshi  Nihon University, College of Humanities and Sciences, Associate Professor, 文理学部, 助教授 (60184537)
Project Period (FY) 1999 – 2001
Project Status Completed (Fiscal Year 2001)
Budget Amount *help
¥8,500,000 (Direct Cost: ¥8,500,000)
Fiscal Year 2001: ¥2,500,000 (Direct Cost: ¥2,500,000)
Fiscal Year 2000: ¥2,500,000 (Direct Cost: ¥2,500,000)
Fiscal Year 1999: ¥3,500,000 (Direct Cost: ¥3,500,000)
Keywordseffective Hamiltonian / transition metal ion / correlation / cluster / first principle calculation / fullerene / Green function / resistivity / アルカリ金属吸着 / フラーレン / 平面グリーン関数 / 表面電気抵抗 / 金属表面
Research Abstract

The aim of our study is to theoretically analyze functional materials by making use of the versatility of metal clusters, semi-conductor clusters, and their composite systems. We have developed four projects ;
(1) Development of a new Green-function formulation to study the semi-infinite surface electronic structure. We have discussed some possible applications to the calculations of the complex band structure, the transmission and reflection coefficients for ballistic transport, and the surface resistivity induced by single 3d adatoms on the surface.
(2) Development of the effective Hamiltonian method. We are advancing the effective Hamiltonian method to study the electron correlation effect of the 2p- and 3d-transition metal ions. We calculate the multiplets-term energies in the various methods such as HF。、X_ヲチ, LDF and GG approximation and discuss the evaluation of these correlation effect.
(3) Magnetism of 3d and 4d transition metal-and alloy- clusters. We have calculated the total bonding energy of these compounds by using the density functional method. The energy in the ferromagnetic state can be written as the two differences, the excitation energy from the spin-down states to the spin-up states and the Stoner exchange energy. The former induces the non-magnetic property of the 4d-, 5d- transition metal clusters and the latter the ferro-magnetic properties of the 3d transition metal clusters.
(4) The study of the bonding nature of a single alkali atom to C_<60> and the bonding between many alkali atoms on C_<60>. We find from the calculated adsorption energy that the most stable geometry is different between lithium and the other alkali atoms for more than the six valence electrons in the alkali atoms. We discuss why the potassium and the sodium atoms prefers to be located in close together and the lithium atoms have the different properties with the sodium and potassium atoms. These support the speculations for some experimental results.

Report

(4 results)
  • 2001 Annual Research Report   Final Research Report Summary
  • 2000 Annual Research Report
  • 1999 Annual Research Report
  • Research Products

    (21 results)

All Other

All Publications (21 results)

  • [Publications] H.Ishida: "Surface-embedded Green-function method : A formulation using linearized augmented plane wave basis set"Phys. Rev.. B63. 165409 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Ishida: "Ab-initio calculation of surface resistivity induced by 3d adatonis on simple metals"Phys. Rev.. B63. 75408 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Ishida: "The induced resistivity of magnetic impurities in the proximity of a metal surface"Phys. Rev.. B65. (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Ishida: "An ab initio Green-function formulation of the transfer matrix : Application to complex band structures"Phys. Rev.. B65. (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] C.Satoko: "Electronic and geometric properties of alkali-C_<60> molecules"European Physical Journal D. (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] 里子允敏: "新しいクラスターの科学(講談社)"第5章 遷移金属クラスターの電子状態. 2002

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Ishida: "Surface-embedded Green-function method : A formulation using linearized augmented plane wave basis set"Phys. Rev.. B63. 165409-165418 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Ishida et al.: "Ab-initio calculation of surface resistivit induced by 3d adatoms on simple metals"Phys. Rev.. B63. 075408-075414 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H, Ishida: "The induced resistivity of magnetic impurities in the proximity of a metal surface"Phys. Rev.. B65. (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Ishida: "An ab initio Green-function formulation of the transfer matrix : Application to complex band structures"Phys. Rev.. B65. (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Chikatoshi Satoko et al.: "Electronic and geometric properties of alkali-C_<60> molecules"European Physical Journal D. (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Chikatoshi Satoko: "Chapter 5. Electronic Structure of the Transition Metal Clusters, entitled in 爾New cluster science 璽 (in Japanese)"Koudansha. (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Ishida: "The induced resistivity of magnetic impurities in the proximity of a metal surface"Phys. Rev.. B65. (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Ishida: "An ab initio Green-function formulation of the transfer matrix : Application to complex band structures"Phys. Rev.. B65. (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] C.Satoko: "Electronic and geometric properties of alkali-C_<60> molecules"European Physical Journal D. (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] 里子允敏: "新しいクラスターの科学(講談社)"第5章 遷移金属クラスターの電子状態. (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Ishida: "Comparison of the embedding and Dyson-equation methods in the Green's function calculation of a defect in solids"Phys.Rev.. B63. (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Ishida: "Surface-embedded Green-function method : A formulation using linearized augmented plane wave basis set"Phys.Rev.. B63. (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Ishida: "Ab-initio calculation of surface resistivity induced by 3d adatoms on simple metals"Phys.Rev.. B63. 075408 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H. Ishida: "Semiclassical derivation of the surface-resistivity formula"Phys. Rvev.. B60. 4532-4534 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] 里子允敏: "計算物質科学フォーラム研究会"日本大学自然研究所計算物質科学フォーラム研究会報告書. 1. 1 (2000)

    • Related Report
      1999 Annual Research Report

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Published: 1999-04-01   Modified: 2018-03-28  

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