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Theory of orbital polarization and x-ray absorption dichroism in d-and f-electron systems

Research Project

Project/Area Number 16540321
Research Category

Grant-in-Aid for Scientific Research (C)

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

Principal Investigator

JO Takeo  Hiroshima University, Graduate School of Advanced Sciences of Matter, Professor, 大学院先端物質科学研究科, 教授 (20093487)

Co-Investigator(Kenkyū-buntansha) TANAKA Arata  Graduate School of Advanced Sciences of Matter, Research associate, 大学院先端物質科学研究科, 助手 (70253052)
SHISHIDOU Tatsuya  Graduate School of Advanced Sciences of Matter, Research associate, 大学院先端物質科学研究科, 助手 (20363046)
Project Period (FY) 2004 – 2006
Project Status Completed (Fiscal Year 2006)
Budget Amount *help
¥2,400,000 (Direct Cost: ¥2,400,000)
Fiscal Year 2006: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 2005: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 2004: ¥1,200,000 (Direct Cost: ¥1,200,000)
Keywordsorbital ordering / x-ray absorption dichroism / transition-metal oxides / orbital magnetic moment / X綿吸収二色性 / 希土類化合物 / 軌道磁気モーメント / スピン磁気モーメント / X線吸収線二色性 / チタンペロフスカイト / バナジウムペロフスカイト / スピン軌道相互作用
Research Abstract

1) Orbital polarization and x-ray absorption dichroism in transition-metal oxides including YTiO_3
The relation between the orbital polarization of Ti ion and Ti 2p x-ray absorption linear dichroism (XLD) in YTiO_3, which shows ferromagnetism, is investigated theoretically on the basis of a single-ion model including the multipole interaction between electrons and crystal field for Ti ion. By analyzing the observed Ti 2p XLD spectrum with the model, we determined the Ti 3d polarization in terms of the triply degenerate t_<2g>state. We furthermore analyzed the observed x-ray absorption magnetic circular dichroism and XLD in many transition-metal oxides with similar models and obtained information about orbital polarization and discussed mechanisms of the occurrence of ordered states.
2) Development of computational code of dielectric function used in GW method with FLAPW
We investigated the cut-off dependence of the accuracy of symmetrized matrix elements of dielectric function, which play … More s an essential role in GW method, by adopting the plane wave as basis functions. As results of calculation for MnO. Ni and Si, we showed that a good accuracy is realized with the cut-off of approximately 20 Ry. The cut-off value is same as that for LAPW basis and the usefulness of the plane wave basis in the calculation of dielectric function is therefore demonstrated.
3) Theory of metal-insulator transition in BaVS_3
BaVS_3 has a hexagonal perovskite structure with one-dimensional chain composed of VS_8 octahedron along the c-axis. We investigated theoretically the mechanism of metal-insulator transition in this system on the basis of exact diagonalization for a 8 V-ion chain model with periodic boundary condition where the multipole interaction between electrons is included. As a result of calculation, the metal-insulator transition is found to be caused by strong electron-phonon interaction. The occurrence of the orbital ordering with a long periodicity in this system and an expected V 2p XLD are also discussed. Less

Report

(4 results)
  • 2006 Annual Research Report   Final Research Report Summary
  • 2005 Annual Research Report
  • 2004 Annual Research Report
  • Research Products

    (68 results)

All 2007 2006 2005 2004

All Journal Article (68 results)

  • [Journal Article] Ferroelectricity driven by Y d^0-ness with re-hybridization in YTiO_32007

    • Author(s)
      D.-Y.Cho
    • Journal Title

      Phys. Rev. Lett. (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Charge and complex orbital ordering in Fe_3O_42006

    • Author(s)
      H.Uzu
    • Journal Title

      Physica B 378-380

      Pages: 571-573

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theory on photoemission and inverse photoemission spectra in VO_22006

    • Author(s)
      A.Tanaka
    • Journal Title

      Physica B 378-380

      Pages: 269-270

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Ti 3d orbital change across metal-insulator transition in Ti_2O_3 : polarization-dependent soft x-ray absorption spectroscopy at Ti 2p edge2006

    • Author(s)
      H.Sato
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Complex-orbital ordering and Verwey transition in Fe_3O_42006

    • Author(s)
      H.Uzu
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Soft x-ray absorption magnetic circular dichroism study of ferromagnetic superconductor UGe_22006

    • Author(s)
      T.Okane
    • Journal Title

      J. Phys. Soc. Jpn 75

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Structural, electronic, and optical properties of NiAl_3 : First-principles calculations2006

    • Author(s)
      T.Shishidou
    • Journal Title

      Phys. Rev. B 74

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] First-principles exploration of ferromagnetic and ferroelectric double-perovskite transition-metal oxides2006

    • Author(s)
      Y.Uratani
    • Journal Title

      Physica B 63

      Pages: 9-12

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Photoemission and x-ray absorption studies of the electronic structure of GaN-based diluted magnetic semiconductors2006

    • Author(s)
      J.I.Hwang
    • Journal Title

      Physica Status Solidi b 243

      Pages: 1696-1700

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Orbitally driven spin-singlet dimerization in S=1 La_4Ru_2O_<10>2006

    • Author(s)
      Hua Wu
    • Journal Title

      Phys. Rev. Lett. 96

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Spin state transition in LaCoO_3 studied using soft x-ray absorption spectroscopy and magnetic circular dichroism2006

    • Author(s)
      M.W.Haverkort
    • Journal Title

      Phys. Rev. Lett. 97

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Spin state transition in LaCo0_3 studied using soft x-ray absorption spectroscopy and magnetic circular dichroism2006

    • Author(s)
      M.W.Haverkort
    • Journal Title

      Phys. Rev. Lett. 97

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Charge and complex orbital ordering in Fe_30_42006

    • Author(s)
      H.Uzu
    • Journal Title

      Physica B 378-380

      Pages: 571-573

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theory on photoemission and inverse photoemission spectra in V0_22006

    • Author(s)
      A.Tanaka
    • Journal Title

      Physica B 378-380

      Pages: 269-270

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Ti 3d orbital change across metal-insulator transition in Ti_20_3 : polarization-dependent soft x-ray absorption spectroscopy at Ti 2p edge2006

    • Author(s)
      H.Sato
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Complex-orbital ordering and Verwey transition in Fe_30_42006

    • Author(s)
      H.Uzu
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Soft x-ray absorption magnetic circular dichroism study of ferromagnetic superconductor UGe_22006

    • Author(s)
      T.Okane
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Photoemission and X-ray absorption studies of the electronic structure of GaN-based diluted magnetic semiconductors2006

    • Author(s)
      J.I.Hwang
    • Journal Title

      Physica Status Solidi b 243

      Pages: 1696-1700

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Orbitally Driven Spin-Singlet Dimerization in S=1 La4Ru2O102006

    • Author(s)
      Hua Wu
    • Journal Title

      Phys. Rev. Lett. 96

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Spin state transition in LaCoO3 studied using soft X-ray absorption spectroscopy and magnetic circular dichroism2006

    • Author(s)
      M.W.Haverkort
    • Journal Title

      Phys. Rev. Lett. 97

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Charge and complex orbital ordering in Fe3O42006

    • Author(s)
      Hisashi Uzu
    • Journal Title

      Physica B 378-380

      Pages: 571-573

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theory on photoemission and inverse photoemission spectra in VO22006

    • Author(s)
      Arata Tanaka
    • Journal Title

      Physica B 378-380

      Pages: 269-270

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Ti 3d Orbital Change across Metal-Insulator Transition in Ti2O3 : Polarization-Dependent Soft X-ray Absorption Spectroscopy at Ti 2p Edge2006

    • Author(s)
      Hitoshi Sato
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Complex-Orbital Ordering and Verwey Transition in Fe3O42006

    • Author(s)
      Hisashi Uzu
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Soft X-ray Absorption Magnetic Circular Dichroism Study of Ferromagnetic Superconductor UGe22006

    • Author(s)
      Tetsuo Okane
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Structural, electronic, and optical properties of NiAl3 : First-principles calculations2006

    • Author(s)
      R.Saniz
    • Journal Title

      Phys. Rev. B 74

    • Related Report
      2006 Annual Research Report
  • [Journal Article] First-principles exploration of ferromagnetism and ferroelectric double-perovskite transition-metal oxides2006

    • Author(s)
      Y.Uratani
    • Journal Title

      Physica B 63

      Pages: 9-12

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Orbital-Assisted Metal-Insulator Transition in VO_22005

    • Author(s)
      M.W.Haverkort
    • Journal Title

      Phys. Rev. Lett. 95

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Controlling Orbital Moment and Spin Orientation in CoO Layers by Strain2005

    • Author(s)
      S.I.Csiszar
    • Journal Title

      Phys. Rev. Lett. 95

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Spectroscopy of Stripe Order in La_<1.8>Sr_<0.2>NiO_4 Using Resonant Soft X-Ray Diffraction2005

    • Author(s)
      C.Schuessler-Langeheine
    • Journal Title

      Phys. Rev. Lett. 95

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Orbital Symmetry and Electron Correlation in Na_xCoO_22005

    • Author(s)
      W.B.Wu
    • Journal Title

      Phys. Rev. Lett. 94

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Determination of the orbital moment and crystal field splitting in LaTiO_32005

    • Author(s)
      M.W.Haverkort
    • Journal Title

      Phys. Rev. Lett 94

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Characterization of magnetic components in the diluted magnetic semiconductor Zn_<1-x>Co_xO by x-ray magnetic circular dichroism2005

    • Author(s)
      M.Kobayashi
    • Journal Title

      Phys. Rev.B 72

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] High-energy spectroscopic study of the III-V nitride-based diluted magnetic semiconductor Ga_<1-x>Mn_xN2005

    • Author(s)
      J.I.Hwang
    • Journal Title

      Phys. Rev.B 72

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] First-principles Predictions of Giant Electric Polarization2005

    • Author(s)
      Y.Uratani
    • Journal Title

      Jpn. J. Appl. Phys. 44

      Pages: 7130-7133

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Controlling Orbital Moment and Spin Orientation in Co0 Layers by Strain2005

    • Author(s)
      S.I.Csiszar
    • Journal Title

      Phys. Rev. Lett. 95

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Spectroscopy of Stripe Order in La1.8Sro.2NiO4 Using Resonant Soft X-Ray Diffraction2005

    • Author(s)
      C.Schuessler-Langeheine
    • Journal Title

      Phys. Rev. Lett. 95

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Orbital Symmetry and Electron Correlation in Na_xCo0_22005

    • Author(s)
      W.B.Wu
    • Journal Title

      Phys. Rev. Lett. 94

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Determination of the orbital moment and crystal field splitting in LaTiO_32005

    • Author(s)
      M.W.Haverkort
    • Journal Title

      Phys. Rev. Lett. 94

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Characterization of magnetic components in the diluted magnetic semiconductor Zn_<1-x> Co_xO by x-ray magnetic circular dichroism2005

    • Author(s)
      M.Kobayashi
    • Journal Title

      Phys. Rev. B 72

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] High-energy spectroscopic study of the III-V nitride-based diluted magnetic semiconductor Ga_<1-x> Mn_xN2005

    • Author(s)
      J.I.Hwang
    • Journal Title

      Phys. Rev. B 72

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Orbital-Assisted Metal-Insulator Transition in VO_22005

    • Author(s)
      M.W.Haverkort
    • Journal Title

      Physical Review Letters 95・19

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Controlling Orbital Moment and Spin Orientation in CoO Layers by Strain2005

    • Author(s)
      S.I.Csiszar
    • Journal Title

      Physical Review Letters 95・18

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Spectroscopy of Stripe Order in La_<1.8>Sr_<0.2>NiO_4 Using Resonant Soft X-Ray Diffraction2005

    • Author(s)
      C.Schuessler-Langeheine
    • Journal Title

      Physical Review Letters 95・15

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Determination of the orbital moment and crystal field splitting in LaTiO_32005

    • Author(s)
      M.W.Haverkort
    • Journal Title

      Physical Review Letters 94・5

    • Related Report
      2005 Annual Research Report
  • [Journal Article] First-principles Predictions of Giant Electric Polarization2005

    • Author(s)
      Y.Uratani
    • Journal Title

      Japanese Journal of Applied Physics 44

      Pages: 7130-7133

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Orbital Symmetry and Electron Correlation in Na_xCoO_22005

    • Author(s)
      W.B.Wu
    • Journal Title

      Physical Review Letters 94・14

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Orbital States and Polarized X-Ray Absorption2004

    • Author(s)
      T.Jo
    • Journal Title

      J. Electron Spectrosc. Relat. Phenom. 136

      Pages: 99-106

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Orbital porlarization of LaSrMnO_4 studied by soft x-ray linear dichroism2004

    • Author(s)
      W.B.Wu
    • Journal Title

      J. Electron Spectrosc. Relat. Phenom. 137-140

      Pages: 641-645

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Orbital Degeneracy, Orbital Polarization and X-Ray Absorption Linear Dichroism in Transition-Metal Oxides2004

    • Author(s)
      H.B.Huang
    • Journal Title

      J. Phys. Soc. Jpn. 73

      Pages: 2480-2486

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Determination of the Orbital Polarization in YTiO_3 by using Soft X-Ray Linear Dichroism2004

    • Author(s)
      F.Iga
    • Journal Title

      Phys. Rev. Lett 93

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theory of Orbital Ordering and X-ray Absorption Linear Dichroism in LaMnO_32004

    • Author(s)
      H.B.Huang
    • Journal Title

      Physica B 351

      Pages: 313-315

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theory on Metal-Insulator Transitions and Inverse Photoemission Spectroscopy in VO_2 and Ti_2O_32004

    • Author(s)
      A.Tanaka
    • Journal Title

      Physica B 351

      Pages: 240-244

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary 2004 Annual Research Report
  • [Journal Article] Direct evidence of ferromagnetism without net magnetization observed by x-ray magnetic circular dichroism2004

    • Author(s)
      S.Qiao
    • Journal Title

      Phys. Rev. B 70

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Different Look at the Spin State of Co^<3+> Ions in a CoO_5 Pyramidal Coordination2004

    • Author(s)
      Z.Hu
    • Journal Title

      Phys. Rev. Lett 92

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Conduction band satellite of Ni metal observed using 3d-3p resonant inverse photoemission study2004

    • Author(s)
      Y.Tezuka
    • Journal Title

      Phys. Rev. B 70

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] First-principles study on electronic structure of bismuth transition-metal oxides2004

    • Author(s)
      T.Shishidou
    • Journal Title

      J. Phys. : Cond. Matt. 16

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Anisotropic Property of Magnetic Dipole in Bulk, Surface and Overlayer Systems2004

    • Author(s)
      T.Oguchi
    • Journal Title

      Phys. Rev. B 70

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Orbital polarization of LaSrMn04 studied by soft x-ray linear dichroism2004

    • Author(s)
      W.B.Wu
    • Journal Title

      J. Electron Spectrosc. Relat. Phenom. 137-140

      Pages: 641-645

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Determination of the Orbital Polarization in YTiO_3 by using Soft X-Ray Linear Dichroism2004

    • Author(s)
      F.Iga
    • Journal Title

      Phys. Rev. Lett. 93

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theory on Metal-Insulator Transitions and Inverse Photoemission Spectroscopy in VO_2 and Ti_20_32004

    • Author(s)
      A.Tanaka
    • Journal Title

      Physica B 351

      Pages: 240-244

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Different Look at the Spin State of Co^<3+> Ions in a Co0_5 Pyramidal Coordination2004

    • Author(s)
      Z.Hu
    • Journal Title

      Phys. Rev. Lett. 92

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Conduction band satellite of Ni metal observed using 3d 3p resonant inverse photoemission study2004

    • Author(s)
      Y.Tezuka
    • Journal Title

      Phys. Rev. B 70

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Orbital States and Polarized X-Ray Absorption2004

    • Author(s)
      T.Jo
    • Journal Title

      J.Electron Spectroscopy and Related Phenomena 135

      Pages: 99-106

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Orbital Ordering in La_<0.5>Sr_<1.5>MnO_4 Studied by Soft X-ray Linear Dichroism2004

    • Author(s)
      D.J.Huang
    • Journal Title

      Physical Review Letters 92

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Orbital Degeneracy, Orbital Polarization and X-Ray Absorption Linear Dichroism in Transition-Metal Oxides2004

    • Author(s)
      H.B.Huang
    • Journal Title

      Journal of the Physical Society of Japan 73・9

      Pages: 2480-2486

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Determination of the Orbital Polarization in YTiO3 by using Soft X-Ray Linear Dichroism2004

    • Author(s)
      F.Iga
    • Journal Title

      Pysical Review Letters 93

    • Related Report
      2004 Annual Research Report
  • [Journal Article] First-principles study on electronic structure of bismuth transition-metal oxides2004

    • Author(s)
      T.Shishidou
    • Journal Title

      Journal of Physics : Condensed Matter 16

    • Related Report
      2004 Annual Research Report

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Published: 2004-04-01   Modified: 2020-05-15  

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