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Unified Method of Electronic Structure Calculation Using Green Function Method

Research Project

Project/Area Number 11640348
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 固体物性Ⅱ(磁性・金属・低温)
Research InstitutionOsaka University

Principal Investigator

AKAI Hisazumi  Department of Physics, Graduate school of Science, Osaka University, Professor, 大学院・理学研究科, 教授 (70124873)

Co-Investigator(Kenkyū-buntansha) HIRAI Kunitomo  Department of Physics, Nara Medical University, Professor, 医学部, 助教授 (60156627)
Project Period (FY) 1999 – 2000
Project Status Completed (Fiscal Year 2000)
Budget Amount *help
¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 2000: ¥1,700,000 (Direct Cost: ¥1,700,000)
Fiscal Year 1999: ¥1,800,000 (Direct Cost: ¥1,800,000)
KeywordsKKR method / KKR-CPA-LDA / super-lattices / spintronics / disordered alloys and mixed crystals / carrier-induced ferromagnetism / first-principles calculation / computational nano-materials designing / 希薄磁性半導体 / スピン密度波
Research Abstract

We have developed a general package for electronic structure calculation using the Green's function method. A manual and some notes are also provided. The Green's function method is very useful for the systems where the superstructure, disorder, and doping effects are essential. The Green's function method can be easily applied for such systems. We have applied the KKR package and KKR-CPA-LDA packages on the following problems :
(1) Mixed crystals and super-lattices of diluted-magnetic-semiconductors are investigated by use of the KKR-CPA-LDA package. In this case, not only the chemical disorder but also the magnetic disorder, namely, the random arrangement of up and down atomic magnetic moments should be treated in order to describe the spin-glass states as well as the ferromagnetic one. Our package turned out to be powerful in treating such systems.
(2) We have calculated the electronic structure of Cr/Fe super lattices by use of the KKR package. In particular, we tested the parallel computing in addition to the vectorization. The benchmark finally recorded the acceleration of around factor 300, which is more than expected.
(3) Pyrite-type chalcogenide mixed crystals are treated. by use of the KKR-CPA-LDA package. In order to treat the open structure for such systems, we developed a method that enables us to introduce many empty spheres. This finally increases the accuracy of the calculation greatly.

Report

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

    (35 results)

All Other

All Publications (35 results)

  • [Publications] P.Entel: "Understanding iron and its alloys from first principles"Phil.Mag.B. 80. 141-153 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Akai: "Electronic structure of diluted magnetic semiconductors and its superlattices"J.Phys.Soc.Jpn Suppl.. 69. 119-124 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] P.Entel: "Collinear and noncollineae magnetism in transition-metal alloys"J.Phys.Soc.Jpn Suppl.. 69. 112-118 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] Ph.Kurz: "Three-Dimensional Spin Structure on a Two-Dimensional Lattice : Mn/Cu(111)"Phys.Rev.Lett.. 86. 1106-1109 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Hirai: "Large-Scale KKR Calculation for Metallic Superlattices"Prog.Theor.Phys.Supple.. 138. 119-121 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Kamatani: "Electronic structures of superlattices of II-VI/III-V dilutedsemiconductors"Physica E. 10(in press). (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Akai and T.Kotani: "Theory of hyperfine interaction in Iron"Hyperfine Interactions. 120-121. 3-11 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Matsuta, T.Onishi, M.Fukuda, T.Minamisono, H.Akai et al.: "Electromagnetic moments of short lived_emitters 21F, 23Mg, 27Si and 31Ca"Hyperfine Interactions. 120-121. 673-677 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Matsuta, T.Minamisono, M.Tanigaki, T.Onishi, M.Fukuda, M.Mihara, H.Akai et al.: "Knight shifts for shourt-lived _emitters in Pt"Hyperfine Interactions. 120-121. 719-723 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Sato, H.Akai, Y.Maruyama, T.Minamisono, K.Matsuta, M.Fukudaand M.Mihara: "Ab initio calculations of electric field gradients detected by impurities in TiO_2, Al_2O_3 and CaCO_3"Hyperfine Interactions. 120-121. 145-149 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Yamaguchi, K.Sato, C.Ha, A.Morishita, K.Tanaka, T.Miyake, M.Sasaki, K.Minamisono, H.Akai et al.: "Sign of the quatrupole moment of proton drip-line nucleus ^&B"Hyperfine Interactions. 120-121. 689-694 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] P.Entel, H.C.Herper, E.Hoffmann, G.Nepecks, E.F.Wassermann, M.Acet, V.Crisan and H.Akai: "Understanding iron and its alloys from first principles"Phil.Mag.B. 80. 141-153 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Akai, T.Kamatani and S.Watanabe: "Electronic structure of diluted magnetic semiconductors and their superlattices"J.Phys.Soc.Jpn Suppl.. 69. 119-124 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] P.Entel, E.Hoffmann, H.C.Herper, E.F.Wassermann, V.Chrisan, H.Ebert and H.Akai: "Collinear and noncollineae magnetism in transition-metal alloys"J.Phys.Soc.Jpn Suppl.. 69. 112-118 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] V.Crisan, H.Ebert, P.Entel and H.Akai: "Electronic properties of Cu-Zn-Al alloys"Computational Materials Science. 17. 151-155 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Hirai: "Large-Scale KKR Calculation for Metallic Superlattices"Prog.Theor.Phys.Supple.. 138. 119-121 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Kamatani and H.Akai: "Electronic structures of superlattices of II-VI/III-V dilutedsemiconductors"Physica E. 10(in press). (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] Ph.Kurz, G.Bihlmayer, K.Hirai, and S.Buegel: "Three-Dimensional Spin Structure on a Two-Dimensional Lattice : Mn/Cu(111)"Phys.Rev.Lett.. 86. 1106-1109 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] Ph.Kurz, G.Bihlmayer, S.Bluegel, K.Hiral, and T.Asada.: "Comment on "Ultrathin Mn Films on Cu(111) Substrates : Frustrated Antiferromagnetic Order""Phys.Rev.B. 63. 0964011-4 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Hirai: "Spin-Density-Wave Order and Interlayer Magnetic Coupling in Fe/Cr Superlattices"J.Phys.Soc.Japan. 70(in press). (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] V.Crissan, H.Ebert, P.Entel and H.Akai: "A first-principles study of the phase stability in the ternary Hume-Routhry alloy system Cu-Zn-Al"Phys.Rev.B. (to appear). (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] V.Crisan, P.Entel, H.Ebet, H.Akai, D.D.Johnson and J.B.Staunton: "A first-principles theory for Fe-(Ni, Co, Pt) invar alloys"Phy.Rev.B.. (to appear). (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Hirai: "First-Principles Study of Spin Density Wave in Chromium Multilayers"J.Magn.& Magn.Mat.. (to appear). (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] P.Entel: "Understanding iron and its alloys from first principles"Phil. Mag. B. 80. 141-153 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Akai: "Electronic structure of diluted magnetic semiconductors and its superlattices"J. Phys. Soc. Jpn Suppl. . 69. 119-124 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] P.Entel: "Collinear and noncollineae magnetism in transition-metal alloys"J. Phys. Soc. Jpn Suppl. . 69. 112-118 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Ph.Kurz: "Three-Dimensional Spin Structure on a Two-Dimensional Lattice : Mn/Cu (111) "Phys. Rev. Lett. . 86. 1106-1109 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] K.Hirai: "Large-Scale KKR Calculation for Metallic Superlattices"Prog. Theor. Phys. Supple. . 138. 119-121 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] T.Kamatani: "Electronic structures of superlattices of II-VI/III-V dilutedsemiconductors"Physica E (in press) . 10. (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Akai: "Theory of hyperfine fields in iron"Hyperfine Interactions. 120-121. 3-11 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] P.Entel: "Understanding iron and its alloys from first principles"Phil.Mag.B. 80. 141-153 (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] H.Akai: "Electronic structure of diluted magnetic semiconductors and its superlattices"J.Phys.Soc.Jpn. (印刷中). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] P.Entel: "Collinear and noncollineae magnetism in transition-metal alloys"J.Phys.Soc.Jpn. (印刷中). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] K.Hirai: "First-Principles Calculation for Spin-Density Wave in Fe/Cr Multilayers"J.Magn.Magn.Mater.. 198-199. 525-527 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] K.Hirai: "Large-Scale KKR Calculation for Metallic Superlattices"Prog.Theor.Phys.Supple.. (印刷中). (2000)

    • Related Report
      1999 Annual Research Report

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Published: 1999-04-01   Modified: 2020-05-15  

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