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Theoretical Study of Electronic Structures for Skutterudite Compounds

Research Project

Project/Area Number 15540325
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Condensed matter physics II
Research InstitutionHirosaki University

Principal Investigator

TAKEGAHARA Katsuhiko  Hirosaki University, Faculty of Science and Technology, Professor, 理工学部, 教授 (80133924)

Co-Investigator(Kenkyū-buntansha) HARIMA Hisatomo  Kobe University, Faculty of Science, Professor, 理学部, 教授 (50211496)
Project Period (FY) 2003 – 2005
Project Status Completed (Fiscal Year 2005)
Budget Amount *help
¥3,700,000 (Direct Cost: ¥3,700,000)
Fiscal Year 2005: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 2004: ¥700,000 (Direct Cost: ¥700,000)
Fiscal Year 2003: ¥2,500,000 (Direct Cost: ¥2,500,000)
KeywordsSkutterudite / Filled Skutterudite / Electronic Structure / Crystal Electric Field / Metal-Insulator Transition / Ferromagnetic State / 充填スクッテルダイト化合物 / スクッテルダイト化合物 / バンド理論 / 強磁性秩序状態 / 弱い強磁性 / 点電荷模型
Research Abstract

Filled skutterudite compounds are represented as RT_4X_<12> (R=alkali,alkaline-earth,rare-earth;T=Fe,Ru,Os;X=P,As,Sb) and the atomic positions are the followings : R in 2a (0,0,0),T in 8c (1/4,1/4,1/4) and X in 24g (0,u,v). We call u and v internal parameters.
We have already reported that the crystal electric fields at R site have the new term O_<6^2>-O_<6^6> due to the cubic point group T_h. In order to investigate the internal parameter dependence, we derive an analytic representation for the coefficient of new term as a function of u and v using the point charge model.
We have already reported the electronic band structures for binary skutterudites T'X_s (T'=Co,Rh, Ir;X=P,As,Sb). We get narrow gap semiconductors, zero-gap semiconductors and typical semimetals depending on elements. We fined that results are classified by the values of u and v. Then we calculate the electronic band structures of CoAs_3 with hypothetic sets of u and v, and get consistent results with our classification … More .
Band structure calculations for the ferromagnetic Eu-,Yb-, alkaline-earth- and Na-based skutterudites are carried out using the FLAPW method with LSDA. We get the stable ferromagnetic solution for Fe-Sb skutterudites because the Fe 3d state has more localized character and the Fe 3d levels of Fe-Sb skutterudite are the shallowest.
PrRu_4P_<12> has been known to show a metal-insulator transition at 60 K with structural transformation from a bcc structure (the high-temperature phase) to a simple cubic one (the low temperature phase). In the low temperature insulator phase, local environments around the Pr ions at the unit cell origin and at the body center in the bcc structure are different. Then two crystal field schemes for each Pr ion sites are reported. The electric band structure is calculated for LaRu_4P_<12> with the simple cubic PrRu_4P_<12> crystal structure. We investigate the hybridization between the La f-orbital and the P-p state and get that the p-f hybridization has the selection rule depending on sites. This selection rule is considered to be one of origins of different crystal field schemes of Pr sites. Less

Report

(4 results)
  • 2005 Annual Research Report   Final Research Report Summary
  • 2004 Annual Research Report
  • 2003 Annual Research Report
  • Research Products

    (33 results)

All 2006 2005 2004 2003 Other

All Journal Article (27 results) Publications (6 results)

  • [Journal Article] EFG at Sb Site of Filled Skutterudites2006

    • Author(s)
      H.Harima
    • Journal Title

      Physica B(印刷中)

    • NAID

      120001433221

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Infrared Study on Electronic Structure of SrT_4Sb_<12> (T=Fe, Ru)2006

    • Author(s)
      S.Kimura
    • Journal Title

      Physica B(印刷中)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Infrared Study on Electronic Structure of SrT_4Sb_<12> (T=Fe,Ru)2006

    • Author(s)
      S.Kimura
    • Journal Title

      Physica B (印刷中)

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Fermi Surfaces of PrOs_4Sb_<12> Based on the LDA + U Method2005

    • Author(s)
      H.Harima
    • Journal Title

      Physica B 359-361

      Pages: 920-922

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Fermi Surface of LaRu_4P_<12> : A Clue to the Origin of the Metal-insulator Transition in PrRu_4P_<12>2005

    • Author(s)
      S.R.Saha
    • Journal Title

      Phys. Rev. B 71

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Fermi Surfaces of PrOs_4Sb_<12> Based on the LDA+U Method2005

    • Author(s)
      H.Harima
    • Journal Title

      Physica, B 359-361

      Pages: 920-922

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Fermi Surface of LaRu_4P_<12> : A Clue to the Origin of the Metal-insulator Transition in PrRu_4P_<12>2005

    • Author(s)
      S.R.Saha
    • Journal Title

      Phys.Rev. 71

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Fermi Surfaces of PrOs_4Sb_<12> Based on the LDA + U Method2005

    • Author(s)
      H.Harima, K.Takegahara
    • Journal Title

      Physica B (印刷中)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theory of the Metal-insulator Transition in PrRu_4P_<12> and PrFe_4P_<12>2004

    • Author(s)
      S.H.Curnoe
    • Journal Title

      Phys. Rev. B 70

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Theory of the Metal-insulator Transition in PrRu_4P_<12> and PrFe_4P_<12>2004

    • Author(s)
      S.H.Curnoe
    • Journal Title

      Phys.Rev. 70

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Band Structure Calculation and Fermi Surfaces for LaRh_3B_22004

    • Author(s)
      H.Harima, K.Takegahara
    • Journal Title

      J.Magn.Magn.Mater. 272-276

      Pages: 475-476

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theory of the Metal-insulator Transition in PrRu_4P_<12> and PrFe_4P_<12>2004

    • Author(s)
      S.H.Curnoe, H.Harima, K.Takegahara, K.Ueda
    • Journal Title

      Phys.Rev. B70・24

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Origin of the Metal-Insulator Transition in PrRu_4P_<12>2003

    • Author(s)
      H.Harima
    • Journal Title

      Acta Physica Polonica B 34

      Pages: 1189-1192

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] X-dependence of Electronic Bandstructures for LaFe_4X_<12> (X=P, As, Sb)2003

    • Author(s)
      H.Harima
    • Journal Title

      Physica B 328

      Pages: 26-28

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Systematic Study of Electronic Band Structures for Binary Skutterudite Compounds2003

    • Author(s)
      K.Takegahara
    • Journal Title

      Physica B 328

      Pages: 74-76

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] FLAPW Electronic Band Structure of the Filled Skutterudite ThFe_4P_<12>2003

    • Author(s)
      K.Takegahara
    • Journal Title

      Physica B 329-333

      Pages: 464-466

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Quadrupolar Ordering in Half-integral Spin Systems2003

    • Author(s)
      S.H.Curnoe
    • Journal Title

      Physica B 329-333

      Pages: 474-475

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Fermi Surface of the Filled Skutterudite LaOs_4Sb_<12>2003

    • Author(s)
      H.Harima
    • Journal Title

      Physica C 388-389

      Pages: 555-556

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Conduction Bands in the Filled Skutterudites2003

    • Author(s)
      H.Harima
    • Journal Title

      J. Phys. : Condens. Matter 15

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] X-dependence of Electronic Bandstructures for LaFe_4X_<12>(X=P,As,Sb)2003

    • Author(s)
      H.Harima
    • Journal Title

      Physica, B 328

      Pages: 26-28

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Systematic Study of Electronic Band Structures for Binary Skutterudite Compounds2003

    • Author(s)
      K.Takegahara
    • Journal Title

      Physica, B 328

      Pages: 74-76

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] FLAPW Electronic Band Structure of the Filled Skutterudite ThFe_4P_<12>2003

    • Author(s)
      K.Takegahara
    • Journal Title

      Physica, B 329-333

      Pages: 464-466

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Quadrupolar Ordering in Half-integral Spin Systems2003

    • Author(s)
      S.H.Curnoe
    • Journal Title

      Physica, B 329-333

      Pages: 474-475

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Fermi Surface of the Filled Skutterudite LaOs_4Sb_<12>2003

    • Author(s)
      H.Harima
    • Journal Title

      Physica, C 388-389

      Pages: 555-556

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Conduction Bands in the Filled Skutterudites2003

    • Author(s)
      H.Harima
    • Journal Title

      J.Phys. : Condens.Matter 15

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] EFG at Sb Site of Filled Skutterudites

    • Author(s)
      H.Harima
    • Journal Title

      Physica, B (in press)

    • NAID

      120001433221

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Infrared Study on Electronic Structure of SrT_4Sb_<12> (T=Fe,Ru)

    • Author(s)
      S.Kimura
    • Journal Title

      Physica, B (in press)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Publications] H.Harima, K.Takegahara: "Origin of the Metal-Insulator Transition in PrRu_4P_<12>"Acta Physica Polonica. B34・2. 1189-1192 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Takegahara: "Systematic Study of Electronic Band Structures for Binary Skutterudite Compounds"Physica. B328・1-2. 74-76 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Takegahara: "FLAPW Electronic Band Structure of the Filled Skutterudite ThFe_4P_<12>"Physica. B329-333. 464-466 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] S.H.Curnoe, K.Takegahara: "Multipolar Ordering in Half-integral Spin Systems"Physica. B329-333. 474-475 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Harima, K.Takegahara: "Fermi Surface of the Filled Skutterudite LaOs_4Sb_<12>"Physica. C388-389. 555-556 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Harima, K.Takegahara: "Conduction Bands in the Filled Skutterudites"J.Phys. : Condens.Matter. 15. S2081-S2086 (2003)

    • Related Report
      2003 Annual Research Report

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Published: 2003-04-01   Modified: 2020-05-15  

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