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Relativistic current- and spin-density functional theory and its application to f-electron systems

Research Project

Project/Area Number 09640424
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 InstitutionNIIGATA UNIVERSITY

Principal Investigator

HASEGAWA Akira  Faculty of Science, NIIGATA UNIVERSITY, Professor, 理学部, 教授 (40004329)

Co-Investigator(Kenkyū-buntansha) IYETOMI Hiroshi  Faculty of Science, NIIGATA UNIVERSITY, Associate Professor, 理学部, 助教授 (20168090)
Project Period (FY) 1997 – 2000
Project Status Completed (Fiscal Year 2000)
Budget Amount *help
¥2,900,000 (Direct Cost: ¥2,900,000)
Fiscal Year 2000: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 1999: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 1998: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1997: ¥1,200,000 (Direct Cost: ¥1,200,000)
KeywordsHeavy electron systems / Hund's rules / Uranium compounds / Electronic structure / Fermi surface / Relativistic current- and spin-density functional theory / Spin-orbit interaction / Orbital current / 一般化密度勾配近似 / 相対論的バンド理論 / 一電子方程式 / 電流及びスピン密度汎関数法 / f電子系 / スピン分極 / 希土類3価イオン / Hund則
Research Abstract

In order to calculate the electronic structure for f-electron compounds, in which the f electrons are itinerant and responsible to magnetism, it is necessary to take into account the magnetic effects that originate from the spin polarization and the orbital current besides relativistic effects. For a system of interacting electrons in an external electromagnetic field, a non-relativistic current- and spin-density functional theory of Vignale and Rasolt (1987) is generalized to a relativistic current- and spin-density functional theory. A generalized Hohenberg-Kohn theorem is shown to hold, and a single-particle equation of the Kohn-Sham-Dirac type is derived.
By choosing the charge density and the magnetization density as the two basic variables, a single-particle equation is derived in a form suitable to an isolated atom or ion. In the single-particle equation, the magnetic interaction is expressed in a form similar to the Zeeman term in which the spin and the orbital angular momenta couple with an effective magnetic field. The effect of the orbital current is included implicitly through the spin-orbit interaction and explicitly through the Zeeman term in which the spin and the orbital angular momenta couple with an effective magnetic field. The effective magnetic field is given by the variation of the exchange and correlation energy functional with respect to the magnetization density that consists of the spin and the orbital angular momentum density, and should be determined self-consistently. The single-particle equation is applied to an atomic structure calculation for the trivalent ions of the lanthanide series, and the total spin and the orbital angular momenta are found to obey Hund's rules well.
This new theoretical scheme provides a good basis for a quantitative calculation of the electronic structure for the f-electron systems.

Report

(5 results)
  • 2000 Annual Research Report   Final Research Report Summary
  • 1999 Annual Research Report
  • 1998 Annual Research Report
  • 1997 Annual Research Report
  • Research Products

    (27 results)

All Other

All Publications (27 results)

  • [Publications] M.Higuchi: "A Relativistic Current-and Spin-Density Functional Theory and a Single-Particle Equation,"J.Phys.Soc.Jpn.. 65. 149-157 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] A.Ishiguro: "de Haas-van Alphen Effect and Fermi Surface of USb"J.Phys.Soc.Jpn.. 66. 2764-2769 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Hedo: "Magnetoresistance and de Haas-van Alphen Oscillation both in the Normal and Super-conducting Mixed States of CeRu_2"Philosophical Magazine. B77. 975-1000 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Maehira: "Origin of the Frequency Branch γ of the de Haas-van Alphen Effect in CeSn_3"J.Magn.& Magn.Mater.. 177-181. 381-382 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Higuchi: "Single-Particle Equation of Relativistic Current-and Spin-Density"J.Phys.Soc.Jpn.. 67. 2037-2047 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] E.Yamamoto: "de Haas-van Alphen Effect and Fermi Surfaces in UC"J.Phys.Soc.Jpn.. 68. 3953-3959 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Higuchi and A.Hasegawa: "A Relativistic Current- and Spin-Density Functional Theory and a Single-Particle Equation"J.Phys.Soc.Jpn.. Vol.65, No.1. 149-157 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] A.Ishiguro et al: "de Haas-van Alphen Effect and Fermi Surface of USb"J.Phys.Soc.Jpn.. Vol.66, No.9. 2764-2769 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Hedo et al: "Magnetoresistance and de Haas-van Alphen Oscillation both in the Normal and Super-conducting Mixed States of CeRu_2"Philosophical Magazine. Vol.B77. 975-1000 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Maehira, M.Higuchi and A.Hasegawa: "Origin of the Frequency Branch γ of the de Haas-van Alphen Effect in CeSn_3"J.Magn.& Magn.Mater.. Vols.177-181. 381-382 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Higuchi and A.Hasegawa: "Single-Particle Equation of Relativistic Current- and Spin-Density Theory"J.Phys.Soc.Jpn.. Vol.67, No.6. 2037-2047 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] E.Yamamoto et al: "de Haas-van Alphen Effect and Fermi Surfaces in UC"J.Phys.Soc.Jpn.. Vol.68, No.12. 3953-3959 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Maehira: "The electronic structure and the Fermi surface of LaRu_2"Physica B. 281&282. 773-774 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] E. Yamamoto: "De Haas-van Alphen Effect and Fermi Surfaces in UC"J. Phys. Soc. Jpn.. 68・12. 3953-3959 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] T. Maehira: "The Electronic Structure and the Fermi Surface of LaRu2"Physica B. (発表予定). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] M.Higuchi: "Atomic Structures of Rare-Earths and Actinides via Relativistic Current- and Spin-Density Functional Theory," J.Magn.& Magn.Mater.177-181. 439-440 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.Maehira: "The Electronic Structure and the Fermi Surface of α-Ce" The Review of High Pressure Sci.and Tech.6. 617-619 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.Higuchi: "Atomic Structure Based on a Relativistic Current- and Spin-Density Functional Theory" The Review of High Pressure Sci.and Tech.7. 190-192 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.Maehira: "Origin of the Frequency Branch γ of the de Haas-van Alphen Effect in CeSn3" J.Magn.& Magn.Mater.177-181. 381-382 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.Higuchi: "Single-Particle Equation of Relativistic Current-and Spin-Density-Functional Theory and its Application to the Atomic Structure of the Lanthanide Series," J.Phys.Soc.Jpn.67・6. 2037-2047 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.Maehira: "The Fermi surface of 5f-electron compounds" J.Phys.:Condens.Matter. 10. 11565-11570 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] A.Ishiguro 他: "do Haas-van Alphen Effcct and Fermi Surfacc of USb" J.Phys.Soc.Jpn. 66.9. 2764-2769 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Hedo 他: "Magnetoresistance and de Haas-van Alphen Oscillation both in the Normal and Superconducting Mixed States of CeRu2," Philosophical Magazine. 印刷中. (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Higuchi 他: "Atomic Structures of Rare-Earths and Actinides via Relativistic Current-and Spin-Demsity Functional Theory," J.Magn. & Mater.(印刷中). (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Higuchi 他: "Atomic Structure Based on a Relativistic Current-and Spin-Density Functional Theory," The Review of High Pressure Sci.snd Tech. 6(印刷中). (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] T.Maehira 他: "Origin the Frequency Branch γ of the de Haas-van Alphen Effect in CeSn3" J.Magn. & Magn.Mater.140-144(印刷中). (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] T.Maehira 他: "The Electronic Structure and the Fermi Surface of α-Ce" The Review of High Pressure Sci.and Tech.6(印刷中). (1998)

    • Related Report
      1997 Annual Research Report

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Published: 1997-04-01   Modified: 2020-05-15  

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