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2000 Fiscal Year Final Research Report Summary

Thepretical Study on electronic Structures of f-electron systems based on LDA+U Method

Research Project

Project/Area Number 10640345
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

HARIMA Hisatomo  ISIR Associate Osaka University Professor, 産業科学研究所, 助教授 (50211496)

Project Period (FY) 1998 – 2000
KeywordsBand Theory / Electronic Structures / f-electron Systems / Local Density Approximation / LDA+U Method / Fermi Surface / Quadruploe Order / Singlet Ground State
Research Abstract

This project is focused on the role of Coulomb interaction in non-magnetic f-electron systems, particularly quadrupole ordered states and singlet ground states, where the effects of the large Coulomb interaction appear even in the ground states in one-particle picture. Therefore the electronic bandstructures are calculated and compared to the experimental results obtained from the dHvA effects and/or XPS etc. by using the FLAPW source codes developed for the LDA+U method.
During the three-year project, the LDA+U method has been generalized to the case including the spin-orbit interaction and the source code has been modified for self-consistent density matrix treatment. It was applied to the singlet ground state in Pr-metal, SmB_6, UPd_3 and PrRu_4P_<12> etc. Then, it has been revealed that there are stable solutions with strong anisotropic f electron charge density in CeRu_2Si_2, UAl_3 and YbB_<12>. Moreover, a preliminary calculation for quadrupole ordered PrPb_3 has been done, showing that the improved LDA+U method can be applied in describing quadrupole ordered states.
The conventional LDA calculations have been also performed to investigate the effects expected with the LDA+U method. The electronic bandstructures and Fermi surface of CeIrIn_5, CeRhIn_5, CeCoIn_5 and LaRu_4Sb_<12> etc. are calculated and compared to the experimental results.

  • Research Products

    (78 results)

All Other

All Publications (78 results)

  • [Publications] D.Aoki et al.: "de Haas-van Alphen Oscillations and Magnetic Properties of YbPb_3 and EuPb_3"J.Phys.Soc.Jpn.. 67. 4251-4259 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] N.Sato et al.: "Effect of quasi-two-dimensional Fermi surfaces on electronic properties in YbSb_2"Phy.Rev.B. 59. 4714-4719 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] N.Kimura et al.: "Observation of a Main Fermi Surface in UPt_3 Studied by the Haas-van Alphen Effect"Physics of Strongly Correlated Electron Systems, JJAP Series. 11. 41-43 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Susaki et al.: "High Resolution Photoemission Study of the Kondo Insulator YbB_<12>"Physics of Strongly Correlated Electron Systems, JJAP Series. 11. 94-96 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] D.Aoki et al.: "Antiferroquadupolar Ordering and Fermi Surface Property in PrPb_3"Physics of Strongy Correlated Electron Systems, JJAP Series. 11. 188-190 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Harima: "FLAPW Band structure Calculations and the Fermi Surfaces in Rare-Earth Compounds"Physics of Strongly Correlated Electron Systems, JJAP Series. 11. 203-205 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Harima: "Non-magnetic electronic structure in the charge-ordered state of Yb_4As_3"Physica B. 259-261. 273-274 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] D.Aoki et al.: "Fermi surfaces of RPb_3"Physica B. 259-261. 1083-1084 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Ito et al.: "Angle-resolved photoemission spectroscopy of UPt_3"Physica B. 259-261. 1122-112 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Ito et al.: "High resolution angle-resolved photoemission study of the heavy-fermion superconductor UPt_3"Phy.Rev.B. 59. 8923-892 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Nozue et al.: "de Haas-van Alphen Effect and Electronic Band Structure of NiAs"J.Phys.Soc.Jpn.. 68. 2067-2072 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] A.Sekiyama et al.: "High Resolution Ce 3d-4f resonant photoemission study of CeNiSn and CePdSn"Solid State Commun.. 111. 373-378 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Maezawa et al.: "de Haas-van Alphen Effect and Fermi Surface of LaNi_2Al_5"J.Phys.Soc.Jpn.. 68. 2697-2702 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Isikawa et al.: "de Haas-van Alphen Effect and Fermi Surfaces of Magnetic Dense-Kondo Compound CeNi_2Al_5"J.Phys.Soc.Jpn.. 68. 2802-2809 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Harada et al.: "Temperature Dependence of the Photoemission Spectra of Yb_4Bi_3"J.Phys.Soc.Jpn.. 68. 2844-22847 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Yoshida et al.: "Fermi Surface Properties in Sr_2RuO_4"J.Phys.Soc.Jpn.. 68. 3041-3053 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Sugiyama et al.: "Metamagnetic transition in UPt_3 studied by high-field magnetization and de Haas-van Alphen experiments"Phys.Rev.B. 60. 9248-9251 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] R.Settai et al.: "Two Dimensional Fermi Surfaces of CePtAs and CePtP Studied by the Haas-van Alphen and Magnetoresistance Experiments"J.Phys.Soc.Jpn.. 68. 3615-3622 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] N.Harrison et al.: "Electronic structure of ThBe_<13>"Phys.Rev.B. 61. 1779-1785 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Ebihara et al.: "Heavy Fermions in YbAl_3 Studied by the de Haas-van Alphen Effect"J.Phys.Soc.Jpn.. 69. 895-899 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Tokiwa et al.: "Fermi Surface Properties of USi_3"J.Phys.Soc.Jpn.. 69. 1105-1112 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Iwasaki et al.: "Resonance photoemission study of CePtP"Physica B. 281&282. 105-107 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] N.Kimura et al.: "Fermi surface property of UPt_3 studied by de Haas-van Alphen and magnetoresistance experiments"Physica B. 281&282. 710-715 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] S.Nojiri et al.: "Fermi surfaces of RIn_3 (R=Tb,Dy,Ho,Er,Tm,Yb and Lu)"Physica B. 281&282. 747-749 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] N.Okuda et al.: "Elastic quantum oscillation of LuB_<12>"Physica B. 281&282. 756-757 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] R.Settai et al.: "Cylindrical Fermi surfaces in rare-earth and actinide compounds"Physica B. 281&282. 758-760 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Takegahara et al.: "Electronic structure and Fermi surfaces of UBe_<13>"Physica B. 281&282. 764-766 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Harima: "Electronic structure and Fermi surfaces of La_3Pd_<20>Ge_6"Physica B. 281&282. 775-777 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Betsuyaku et al.: "Electronic structure and electric field gradient of UCoAl"Physica B. 281&282. 778-779 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Harima: "FLAPW Electronic Band Structure of Skutterudite and Filled Skutterudite Cpmpounds"Progress of Theoretical physics Supplement. 138. 117-118 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Motizuki et al.: "Electronic band structure and de Haas-van Alphen effect of NiAs and NiSb"Physica B. 284&288. 1345-1346 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Betsuyaku et al.: "Electronic structure and electric field gradient for Sr_2RuO_4 and La_2CuO_4"Physica B. 284&288. 1365-1366 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] D.Aoki et al.: "Fermi Surface Properties of the Enhanced Pauli Paramagnet UAl_3"J.Phys.Sod.Jpn.. 69. 2609-2614 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Honma et al.: "Magnetic and Fermi Surface Properties of the Ferromagnetic Compound UGa_2"J.Phys.Soc.Jpn.. 69. 2647-2659 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Sugawara et al.: "The Fermi Surface in Filled Skutterudite RFe_4P_<12>(R=La and Nd)}"J.Phys.Soc.Jpn.. 69. 2938-2946 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] O.Sakai et al.: "Local Symmetry and Crystalline Field Effects in Charge-Ordered Yb_4As_3"J.Phys.Soc.Jpn.. 69. 3633-3641 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Tanaka et al.: "Electronic band structure and magnetism of Fe_<16>N_2 calculated by the FLAPW method"Phys.Rev.B. 62. 15042-15046 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Haga et al.: "Quasi-two-dimensional Fermi surfaces of the heavy fermion superconductor CeIrIn_5"Phys.Rev.B. 63. 060503(R)-060506(R) (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Harima: "LDA+U Method applied for f-electron systems"J.Mag.Mag.Matter.. (in press).

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] D.Aoki et al.: "de Haas-van Alphen Oscillations and Magnetic Properties of YbPb_3 and EuPb_3"J.Phys.Soc.Jpn.. 67. 4251-4259 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] N.Sato et al.: "Effect of quasi-two-dimensional Fermi surfaces on electronic properties in YbSb_2"Phy.Rev.B. 59. 4714-4719 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] N.Kimura et al.: "Observation of a Main Fermi Surface in UPt_3 Studied by the de Haas-van Alphen Effect"Physics of Strongly Correlated Electron Systems, JJAP Series. 11. 41-43 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Susaki et al.: "High Resolution Photoemission Study of the Kondo Insulator YbB_<12>"Physics of Strongly Correlated Electron Systems, JJAP Series. 11. 94-96 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] D.Aoki et al.: "Antiferroquadupolar Ordering and Fermi Surface Property in PrPb_3"Physics of Strongly Correlated Electron Systems, JJAP Series. 11. 188-190 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Harima: "FLAPW Band structure Calculations and the Fermi Surfaces in Rare-Earth Compounds"Physics of Strongly Correlated Electron Systems, JJAP Series. 11. 203-205 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Harima: "Non-magnetic electronic structure in the charge-ordered state of Yb_4As_3"Physica B. 259-261. 273-274 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] D.Aoki et al.: "Fermi surfaces of RPb_3"Physica B. 259-261. 1083-1084 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Ito et al.: "Angle-resolved photoemission spectroscopy of UPt_3"Physica B. 259-261. 1122-1123 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Ito et al.: "High resolution angle-resolved photoemission study of the heavy-fermion superconductor UPt_3"Phy.Rev.B. 59. 8923-8929 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Nozue et al.: "de Haas-van Alphen Effect and Electronic Band Structure of NiAs"J.Phys.Soc.Jpn.. 68. 2067-2072 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] A.Sekiyama et al.: "High Resolution Ce 3d-4f resonant photoemission study of CeNiSn and CePdSn"Solid State Commun.. 111. 373-378 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Maezawa et al.: "de Haas-van Alphen Effect and Fermi Surface of LaNi_2Al_5"J.Phys.Soc.Jpn.. 68. 2697-2702 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Isikawa et al.: "de Haas-van Alphen Effect and Fermi Surfaces of Magnetic Dense-Kondo Compound CeNi_2Al_5"J.Phys.Soc.Jpn.. 68. 2802-2809 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Harada et al.: "Temperature Dependence of the Photoemission Spectra of Yb_4Bi_3"J.Phys.Soc.Jpn.. 68. 2844-22847 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Yoshida et al.: "Fermi Surface Properties in Sr_2RuO_4"J.Phys.Soc.Jpn.. 68. 3041-3053 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Sugiyama et al.: "Metamagnetic transition in UPt_3 studied by high-field magnetization and de Haas-van Alphen experiments"Phys.Rev.B. 60. 9248-9251 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] R.Settai et al.: "Two Dimensional Fermi Surfaces of CePtAs and CePtP Studied by the de Haas-van Alphen and Magnetoresistance Experiments"J.Phys.Soc.Jpn.. 68. 3615-3622 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] N.Harrison et al.: "Electronic structure of ThBe_<13>"Phys.Rev.B. 61. 1779-1785 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Ebihara et al.: "Heavy Fermions in YbAl_3 Studied by the de Haas-van Alphen Effect"J.Phys.Soc.Jpn.. 69. 895-899 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Tokiwa et al.: "Fermi Surface Properties of USi_3"J.Phys.Soc.Jpn.. 69. 1105-1112 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Iwasaki et al.: "Resonance photoemission study of CePtP"Physica B. 281 & 282. 105-107 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] N.Kimura et al.: "Fermi surface property of UPt_3 studied by de Haas-van Alphen and magnetoresistance experiments"Physica B. 281 & 282. 710-715 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] S.Nojiri et al.: "Fermi surfaces of RIn_3 (R=Tb, Dy, Ho, Er, Tm, Yb and Lu)"Physica B. 281 & 282. 747-749 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] N.Okuda et al.: "Elastic quantum oscillation of LuB_<12>"Physica B. 281 & 282. 756-757 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] R.Settai et al.: "Cylindrical Fermi surfaces in rare-earth and actinide compounds"Physica B. 281 & 282. 758-760 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Takegahara et al.: "Electronic structure and Fermi surfaces of UBe_<13>"Physica B. 281 & 282. 764-766 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Harima: "Electronic structure and Fermi surfaces of La_3Pd_<20>Ge_6"Physica B. 281 & 282. 775-777 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Betsuyaku et al.: "Electronic structure and electric field gradient of UCoAl"Physica B. 281 & 282. 778-779 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Harima: "FLAPW Electronic Band Structure of Skutterudite and Filled Skutterudite Cpmpounds"Progress of Theoretical physics Supplement. 138. 117-118 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Motizuki et al.: "Electronic band structure and de Haas-van Alphen effect of NiAs and NiSb"Physica B. 284 & 288. 1345-1346 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Betsuyaku et al.: "Electronic structure and electric field gradient for Sr_2RuO_4 and La_2CuO_4"Physica B. 284 & 288. 1365-1366 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] D.Aoki et al.: "Fermi Surface Properties of the Enhanced Pauli Paramagnet UAl_3"J.Phys.Soc.Jpn.. 69. 2609-2614 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Honma et al.: "Magnetic and Fermi Surface Properties of the Ferromagnetic Compound UGa_2"J.Phys.Soc.Jpn.. 69. 2647-2659 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Sugawara et al.: "The Fermi Surface in Filled Skutterudite RFe_4P_<12> (R=La and Nd)}"J.Phys.Soc.Jpn.. 69. 2938-2946 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] O.Sakai et al.: "Local Symmetry and Crystalline Field Effects in Charge-Ordered Yb_4As_3"J.Phys.Soc.Jpn.. 69. 3633-3641 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Tanaka et al.: "Electronic band structure and magnetism of Fe_<16>N_2 calculated by the FLAPW method"Phys.Rev.B. 62. 15042-15046 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Haga et al.: "Quasi-two-dimensional Fermi surfaces of the heavy fermion superconductor CeIrIn_5"Phys.Rev.B. 63. 060503(R)-060506(R) (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Harima: "LDA+U Method applied for f-electron systems"J.Mag.Mag.Matter. (in press).

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 2002-03-26  

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