Development of Spin-Charge-Orbital Polarization Simulators with GW Method

• Project/Area Number: 17064015
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Hiroshima University
• Principal Investigator: JO Takeo Hiroshima University, 大学院・先端物質科学研究科, 教授 (20093487)
• Co-Investigator(Kenkyū-buntansha): OGUCHI Tamio 広島大学, 大学院・先端物質科学研究科, 教授 (90253054) ; TANAKA Arata 広島大学, 大学院・先端物質科学研究科, 助教 (70253052) ; SHISHIDOU Tatsuya 広島大学, 大学院・先端物質科学研究科, 助教 (20363046) ; HAMADA Noriaki 東京理科大学, 理工学部, 教授 (00126145) ; FUNASHIMA Hiroki 東京理科大学, 理工学部, 助教 (60434049)
• Project Period (FY): 2005 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥44,700,000 (Direct Cost: ¥44,700,000); Fiscal Year 2008: ¥8,600,000 (Direct Cost: ¥8,600,000); Fiscal Year 2007: ¥10,300,000 (Direct Cost: ¥10,300,000); Fiscal Year 2006: ¥15,600,000 (Direct Cost: ¥15,600,000); Fiscal Year 2005: ¥10,200,000 (Direct Cost: ¥10,200,000)
• Keywords: LDA / GW近似 / 軌道秩序 / k・p法 / Rashba効果 / ゼーベック係数 / LDA近似 / k・p摂動 / Fe_3O_4 / Mg_2Si / YNiO_3 / 軟X線共鳴X線散乱 / 高温超伝導体 / Ba_2Ca_3Cu_4O_<10-x>F_x / スピン / 電荷 / 軌道偏極 / 酸化物 / GW法

Research Abstract

局所密度近似(LDA)の範囲では定量的記述が困難な軌道偏極等の秩序状態の定量的記述 をめざして、GW近似に基づく第一原理計算コードの開発を進めた。特に、Fock演算子の行列要素計算に有効なk・p法の開発を行った。第一原理計算手法の応用として、スピン軌道相互作用と反転対称性の破れにより生じるバンドのスピン分裂(Rashba効果)の機構解明及び環境低負荷熱電物質の設計指針の構築が計られた。また、厳密対角化法に基づき複素数軌道秩序の発現機構が明らかとなった。

Research Products

• [Journal Article] A first-principles study on the Rashba effect in surface systems (2009)
  • Author(s): M. Nagano, A. Kodama, T. Shishidou and T. Oguchi
  • Journal Title: J. Phys.: Condens. Matter 21
  • Peer Reviewed
• [Journal Article] The surface Rashba effect: a k・p perturbation approach (2009)
  • Author(s): T. Oguchi and T. Shishidou
  • Journal Title: J. Phys.: Condens. Matter 21
  • Peer Reviewed
• [Journal Article] A first-principles study on the Rashba effect in surface systems (2009)
  • Author(s): M. Nagano
  • Journal Title: Journal of Physics : Condensed Matter 21
  • Peer Reviewed
• [Journal Article] The surface Rashba effect : a k・p perturbation approach (2009)
  • Author(s): T. Oguchi
  • Journal Title: Journal of Physics : Condensed Matter 21
  • Peer Reviewed
• [Journal Article] Ising magnetism and ferroelectricity in Ca_3CoMnO_6 (2009)
  • Author(s): H. Wu
  • Journal Title: Physical Review Letters 102
  • Peer Reviewed
• [Journal Article] kxpformula for use with linearlized augmented plane waves (2008)
  • Author(s): T.Shishidou and T. Oguchi
  • Journal Title: Phys. Rev. B 78
  • Peer Reviewed
• [Journal Article] Complex-Orbital Order in Fe3O4 and Mechanism of the Verwey Transition (2008)
  • Author(s): H. Uzu and A. Tanaka
  • Journal Title: J. Phys. Soc. Jpn. 77
  • NAID: 130005437033
  • Peer Reviewed
• [Journal Article] The thermoelectric properties of bulk crystalline nandp-type Mg2Si prepared by the vertical Bridgeman method (2008)
  • Author(s): M. Akasaka, T. Iida, A. Matsumoto, K. Yamanaka, Y. Takanashi, T. Imai, N. Hamada
  • Journal Title: J. Appl. Phys 104
  • Peer Reviewed
• [Journal Article] k・p formula for use with linearlized augmented plane waves (2008)
  • Author(s): T. Shishidou
  • Journal Title: Physical Review B 78
  • Peer Reviewed
• [Journal Article] Complex-Orbital Order in Fe_3O_4 and Mechanism of the Verwey Transition (2008)
  • Author(s): H. Uzu
  • Journal Title: Journal of the Physical Society of Japan 77
  • Peer Reviewed
• [Journal Article] Crystal-field level inversion in lightly Mn-doped Sr_3Ru_2O_7 (2008)
  • Author(s): M. A. Hossain
  • Journal Title: Physical Review Letters 101
  • Peer Reviewed
• [Journal Article] The thermoelectric properties of bulk crystalline n-and p-type Mg2Si prepared by the vertical Bridgeman method (2008)
  • Author(s): M. Akasaka
  • Journal Title: Journal of Applied Physics 104
  • Peer Reviewed
• [Journal Article] Direct Observation of t2_g Orbital Ordering in Magnetite (2008)
  • Author(s): C. F. Chang
  • Journal Title: Physical Review Letters 100
  • Peer Reviewed
• [Journal Article] Determining the Crystal-Field Ground State in Rare Earth Heavy Fermion Materials Using Soft-X-Ray Absorption Spectroscopy (2008)
  • Author(s): P. Hansmann
  • Journal Title: Physical Review Letters 100
  • Peer Reviewed
• [Journal Article] Soft X-ray Magnetic Circular Dichroism Study of Uranium Monochalcogenides at Uranium N_<4.5>Absorption Edges (2008)
  • Author(s): T. Okane
  • Journal Title: Journal of the Physical Society of Japan 77
  • Peer Reviewed
• [Journal Article] High multipole transitions in NIXS: Valence and hybridization in 4f systems (2008)
  • Author(s): R. A. Gordon
  • Journal Title: Europhysics Letters 81
  • Peer Reviewed
• [Journal Article] Electronic and thermoelectric properties of the intermetallic compounds MNiSn(M=Ti, Zr and Hf) (2008)
  • Author(s): M. Onoue
  • Journal Title: Journal of the Physical Society of Japan 77(in press)
  • Peer Reviewed
• [Journal Article] Ferroelectricity Driven by Y d 0-ness with Rehybridization in YMnO3 (2007)
  • Author(s): D.-Y. Cho, J.-Y. Kim, B.-G. Park, K.-J. Rho, J.-H. Park, H.-J. Noh, B. J. Kim, S.-J. Oh, H.-M. Park, J.-S. Ahn, H. Ishibashi, S-W. Cheong, J. H. Lee, P. Murugavel, T. W. Noh, A. Tanaka, and T. Jo
  • Journal Title: Phys. Rev. Lett. 98
  • Peer Reviewed
• [Journal Article] Thermoelectric power calculation by the Boltzmann equation: NaxCoO2 (2007)
  • Author(s): N. Hamada, T. Imai and H. Funashima
  • Journal Title: J. Phys.: Condens. Matter 19
  • Peer Reviewed
• [Journal Article] Electronic and optical properties of bulk crystals of semiconducting orthorhombic BaSi2 prepared by the vertical Bridgman method (2007)
  • Author(s): S. Kishino, T. Imai, T. Iida, Y. Nakaishi, M. Shinada, Y. Takanashi, and N. Hamada
  • Journal Title: J. Alloys and Compounds 428 Pages: 22-27
  • Peer Reviewed
• [Journal Article] Nonresonant Inelastic X-Pay Scattering Involving Excitonic Excitations: The Example of NiO and CoO (2007)
  • Author(s): M. W. Haverkort
  • Journal Title: Physical Review Letters 99
  • Peer Reviewed
• [Journal Article] Ferroelectricity Driven by Y &-ness with Rehybridization in YMnO_3 (2007)
  • Author(s): D.-Y. Cho
  • Journal Title: Physical Review Letters 98
  • Peer Reviewed
• [Journal Article] Thermoelectric power calculation by the Boltzmann equation: Na_xCoC_2 (2007)
  • Author(s): N. Hamada
  • Journal Title: Journal of Physics: Condensed matter 19
  • Peer Reviewed
• [Journal Article] Electronic and optical properties of bulk crystals of semiconducting orthorhombic BaSi_2 prepared by the vertical Bridgman method (2007)
  • Author(s): S.Kishio
  • Journal Title: J. Alloys and compounds 428 Pages: 22-27
• [Journal Article] Structural, electronic, and optical properties of NiAl3 : First-principles calculations (2006)
  • Author(s): R. Saniz, Lin-Hui Ye, T. Shishidou and A. J. Freeman
  • Journal Title: Phys. Rev. B 74
  • Peer Reviewed
• [Journal Article] First-principles exploration of ferromagnetic and ferroelectric double-perovskite transition-metal oxides (2006)
  • Author(s): Y. Uratani, T. Shishidou, F. Ishii and T. Oguchi
  • Journal Title: Physica B 63 Pages: 9-12
  • NAID: 120000878121
  • Peer Reviewed
• [Journal Article] Complex-orbital ordering and Verwey transition in Fe3O4 (2006)
  • Author(s): H. Uzu and A. Tanaka
  • Journal Title: J. Phys. Soc. Jpn. 75
  • NAID: 210000106074
  • Peer Reviewed
• [Journal Article] Photoemission and X-ray absorption studies of the electronic structure of GaN-based diluted magnetic semiconductors (2006)
  • Author(s): J.I.Hwang
  • Journal Title: Physica Status Solidi b 243 Pages: 1696-1700
• [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
• [Journal Article] Spin state transition in LaCoO_3 studied using soft X-ray absorption spectroscopy and magnetic circular dichroism (2006)
  • Author(s): M.W.Haverkort
  • Journal Title: Phys. Rev. Lett. 97
• [Journal Article] Charge and complex orbital ordering in Fe_3O_4 (2006)
  • Author(s): Hisashi Uzu
  • Journal Title: Physica B 378-380 Pages: 571-573
• [Journal Article] Theory on photoemission and inverse photoemission spectra in VO_2 (2006)
  • Author(s): A.Tanaka
  • Journal Title: Physica B 378-380 Pages: 269-270
• [Journal Article] Ti 3d Orbital Change across Metal-Insulator Transition in Ti_2O_3 : Polarization-Dependent Soft X-ray Absorption Spectroscopy at Ti 2p Edge (2006)
  • Author(s): H.Sato
  • Journal Title: J. Phys. Soc. Jpn. 75
• [Journal Article] Complex-Orbital Ordering and Verwey Transition in Fe_3O_4 (2006)
  • Author(s): H.Uzu
  • Journal Title: J. Phys. Soc. Jpn. 75
• [Journal Article] Soft X-ray Absorption Magnetic Circular Dichroism Study of Ferromagnetic Superconductor UGe_2 (2006)
  • Author(s): T.Okane
  • Journal Title: J. Phys. Soc. Jpn. 75
• [Journal Article] Structural, electronic, and optical properties of NiAl_3 : First-principles calculations (2006)
  • Author(s): R.Saniz
  • Journal Title: Phys. Rev. B 74
• [Journal Article] First-principles exploration of ferromagnetism and ferroelectric double-perovskite transition-metal oxides (2006)
  • Author(s): Y.Uratani
  • Journal Title: Physica B 63 Pages: 9-12
• [Journal Article] Unusual electron-doping effects in Sr2-xLaxFeMoO6 observed by photoemission spectroscopy (2005)
  • Author(s): T. Saitoh, M. Nakatake, H. Nakajima, O. Morimoto, A. Kakizaki, Sh. Xu, Y. Moritomo, N. Hamada and Y. Aiura
  • Journal Title: Phys. Rev. B 72
  • Peer Reviewed
• [Journal Article] Strong correlation effects of the Re 5d electrons on the metal-insulator transition in Ca2FeReO6 (2005)
  • Author(s): H. Iwasawa, T. Saitoh, Y. Yamashita, D. Ishii, H. Kato, N. Hamada and Y. Tokura and D. D. Sarma
  • Journal Title: Phys. Rev. B 71
  • Peer Reviewed
• [Journal Article] First-principles study of the electronic structure of Pb(ZrTiNb)O_3 (PZTN) systems (2005)
  • Author(s): H.Miyazawa
  • Journal Title: Mat.Res.Soc.Symp.Proc. 784
• [Journal Article] First-principles Predictions of Giant Electric Polarization (2005)
  • Author(s): Y.Uratani
  • Journal Title: Japanese Journal of Applied Physics 44 Pages: 7130-7133
• [Journal Article] First-principles study on exchange force image of NiO(001) surfaceusing a ferromagnetic Fe probe (2005)
  • Author(s): H.Momida
  • Journal Title: Surface Science 590 Pages: 42-50
• [Journal Article] Electronic band structure and Fermi surface of Ag_5Pb_2O_6 (2005)
  • Author(s): T.Oguchi
  • Journal Title: Physical Review 72
• [Journal Article] Origin of the metallic properties of heavily boron-doped superconducting diamond (2005)
  • Author(s): T.Yokoya
  • Journal Title: Nature 438 Pages: 647-650
• [Journal Article] Orbital-Assisted Metal-Insulator Transition in VO_2 (2005)
  • Author(s): M.W.Haverkort
  • Journal Title: Physical Review Letters 95・19
• [Journal Article] Controlling Orbital Moment and Spin Orientation in CoO Layers by Strain (2005)
  • Author(s): S.I.Csiszar
  • Journal Title: Physical Review Letters 19・18
• [Journal Article] Spectroscopy of Stripe Order in La_<1.8>Sr_<0.2>NiO_4 Using Resonant Soft X- Ray Diffraction (2005)
  • Author(s): C.Schuessler-Langeheine
  • Journal Title: Physical Review Letters 95・15
• [Journal Article] Orbital Symmetry and Electron Correlation in Na_XCoO_2 (2005)
  • Author(s): W.B.Wu
  • Journal Title: Physical Review Letters 94・14
• [Journal Article] Determination of the orbital moment and crystal field splitting in LaTiO_3 (2005)
  • Author(s): M.W.Haverkort
  • Journal Title: Physical Review Letters 94・05
• [Journal Article] Unusual electron-doping effects in Sr_<2-x>La_xFeMoO_6 observed by photoemission spectroscopy (2005)
  • Author(s): T.Saitoh
  • Journal Title: Physical Review B72・4
• [Journal Article] Strong correlation effects of the Re 5d electrons on the metal-insulator transition in Ca_2FeReO_6 (2005)
  • Author(s): H.Iwasawa
  • Journal Title: Physical Review B71・7
• [Presentation] 表面Rashba 効果:k・p 摂動法と群論的考察 (2009)
  • Author(s): 小口多美夫
  • Organizer: 日本物理学会第64 回年次大会
  • Place of Presentation: 東京都
  • Year and Date: 2009-03-30
• [Presentation] 表面Rashba効果 : k・P摂動法と群論的考察 (2009)
  • Author(s): 小口多美夫
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 東京都
  • Year and Date: 2009-03-30
• [Presentation] FCC第一種反強磁性体の多重スピン密度波と格子変形 (2009)
  • Author(s): 松浦康行
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 東京都
  • Year and Date: 2009-03-27
• [Presentation] Mn_3GaNの電子構造と磁性 (2009)
  • Author(s): 中田謙吾
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 東京都
  • Year and Date: 2009-03-27
• [Presentation] k ・p formalism within FLAPW method (2009)
  • Author(s): T. Shishidou
  • Organizer: American Physical Society March Meeting
  • Place of Presentation: Pittsburgh, PA, USA
  • Year and Date: 2009-03-18
• [Presentation] k・p formalism within FLAPW method (2009)
  • Author(s): T. Shishidou
  • Organizer: Americal Physical Society March Meeting
  • Place of Presentation: Pittsburgh, PA, USA
  • Year and Date: 2009-03-18
• [Presentation] Electronic structure and Thermoelectric properties in AgTeTl-System using ab initio Calculation (2008)
  • Author(s): H. Funashima
  • Organizer: MRS 2008 Fall Meeting
  • Place of Presentation: Boston, MA, USA
  • Year and Date: 2008-12-01
• [Presentation] Thermoelectric Power Calculation by the Bloch-Boltzmann Theory (2008)
  • Author(s): N. Hamada
  • Organizer: The 11th Asian Workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: Kaohsiung, Taiwan
  • Year and Date: 2008-11-04
• [Presentation] Thermoelectric Power Calculation by the Bloch-Boltzmann Theory (2008)
  • Author(s): N. Hamada
  • Organizer: The 11^<th> Asian Workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: Kaohsiung, Taiwan
  • Year and Date: 2008-11-04
• [Presentation] パイロクロア格子における複素数軌道秩序 (2008)
  • Author(s): 田中新
  • Organizer: 日本物理学会2008 年秋季大会
  • Place of Presentation: 盛岡市
  • Year and Date: 2008-09-21
• [Presentation] 現代版k・p 理論と第一原理計算 (2008)
  • Author(s): 獅子堂達也
  • Organizer: 日本物理学会2008 年秋季大会
  • Place of Presentation: 盛岡市
  • Year and Date: 2008-09-20
• [Presentation] Temperature Dependence of Thermoelectric Power in doped Semiconductors (2008)
  • Author(s): N. Hamada
  • Organizer: International Conference on Quantum Simulators and Design 2008
  • Place of Presentation: 東京都
  • Year and Date: 2008-06-01
• [Presentation] Band Structures and Thermoelectric Properties in AgTeTl-Systems (2008)
  • Author(s): H. Funashima
  • Organizer: International Conference on Quantum Simulators and Design 2008
  • Place of Presentation: 東京都
  • Year and Date: 2008-06-01
• [Presentation] 表面におけるRashba 効果 (2008)
  • Author(s): 小口多美夫
  • Organizer: 日本物理学会第63回 年次大会
  • Place of Presentation: 東大阪市
  • Year and Date: 2008-03-23
• [Presentation] FLAPW 法によるGW 近似計算 (2008)
  • Author(s): 獅子堂達也
  • Organizer: 日本物理学会第63回 年次大会
  • Place of Presentation: 東大阪市
  • Year and Date: 2008-03-20
• [Presentation] Fock exchange in FLAPW method (2008)
  • Author(s): T. Shishidou
  • Organizer: American Physical Society March Meeting
  • Place of Presentation: New Orleans, LA, USA
  • Year and Date: 2008-03-11
• [Presentation] FLAPW法によるGW近似計算 (2008)
  • Author(s): 獅子堂達, 也
  • Organizer: 日本物理学会
  • Place of Presentation: 近畿大学
• [Presentation] 第一原理計算によるLi_xMNCl(M=Zr, Hf)の電場勾配 (2008)
  • Author(s): 尾上允敏
  • Organizer: 日本物理学会
  • Place of Presentation: 近畿大学
• [Presentation] 表面におけるRashba効果(シンポジウム) (2008)
  • Author(s): 小口多美夫
  • Organizer: 日本物理学会
  • Place of Presentation: 近畿大学
• [Presentation] Ca_<2-x>Sr_xRuO_4のバンド構造とフェルミ面 (2008)
  • Author(s): 小口多美夫
  • Organizer: 日本物理学会
  • Place of Presentation: 近畿大学
• [Presentation] Investigation of the electronic structure of Y_3Fe_5O_12 and YEeO_3 (2008)
  • Author(s): Pio Baettig
  • Organizer: 日本物理学会
  • Place of Presentation: 近畿大学
• [Presentation] Fock exchange in FLAPW method (2008)
  • Author(s): T. Shishidou
  • Organizer: American Physical Society, March Meeting
  • Place of Presentation: New Orleans, USA
• [Presentation] FLAPW 法によるGW 近似計算 (2007)
  • Author(s): 獅子堂達也
  • Organizer: 日本物理学会第62回 年次大会
  • Place of Presentation: 札幌
  • Year and Date: 2007-09-24
• [Presentation] FLAPW 法による誘電関数の第一原理計算 (2007)
  • Author(s): 獅子堂達也
  • Organizer: 日本物理学会2007年春季大会
  • Place of Presentation: 鹿児島
  • Year and Date: 2007-03-20
• [Presentation] Dielectric function by FLAPW method (2007)
  • Author(s): T. Shishidou
  • Organizer: American Physical Society March Meeting
  • Place of Presentation: Denver, CO, USA
  • Year and Date: 2007-03-07
• [Presentation] FLAPW法によるGW近似計算 (2007)
  • Author(s): 獅子堂達, 也
  • Organizer: 日本物理学会
  • Place of Presentation: 北海道大学
• [Presentation] 表面におけるRashba効果の第一原理計算 (2007)
  • Author(s): 永野美貴
  • Organizer: 日本物理学会
  • Place of Presentation: 北海道大学
• [Presentation] フラストレー卜した三角格子型酸化物CuFeO_2の第一原理計算 (2007)
  • Author(s): 藤川源一
  • Organizer: 日本物理学会
  • Place of Presentation: 北海道大学
• [Presentation] 鉛ペロプスガイド酸化物の構造安定性 (2007)
  • Author(s): 松岡和弘
  • Organizer: 日本物理学会
  • Place of Presentation: 北海道大学
• [Presentation] Ab initio investigation of multiferroicity in an Iron-Garnet system (2007)
  • Author(s): Pio Baettig
  • Organizer: 日本物理学会
  • Place of Presentation: 北海道大学
• [Presentation] MNCl(M=Zr, Hf)の第一原理計算 (2007)
  • Author(s): 尾上允敏
  • Organizer: 日本物理学会
  • Place of Presentation: 北海道大学
• [Presentation] CMD先端研究事例:はじめに(シンポジウム) (2007)
  • Author(s): 小口多美夫
  • Organizer: 日本物理学会
  • Place of Presentation: 北海道大学
• [Presentation] Band calculation in multilayered cuprates (2007)
  • Author(s): 浜田典昭
  • Organizer: 日本物理学会
  • Place of Presentation: 北海道大学
• [Presentation] 第一原理計算によるハーフホイスラー合金の熱電特性の評価 (2007)
  • Author(s): 舩島洋紀
  • Organizer: 日本物理学会
  • Place of Presentation: 北海道大学
• [Presentation] Rashba effect: A cross between spin-orbit coupling and symmetry (2007)
  • Author(s): T. Oguchi
  • Organizer: THe 10^th Asiam Workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: Hiroshima University
• [Presentation] Estimation of Thermoelecric property of Fe_2VAL using Bloch Boltzman Equation (2007)
  • Author(s): H. Funashima
  • Organizer: Material Research Society 2007 fall meeting
  • Place of Presentation: Boston, USA
• [Presentation] Design and Evaluation of n-type Si_<1-x>Ge_x as a Thermoelectric-conversion material (2007)
  • Author(s): T. Imai
  • Organizer: Material Research Society 2007 fall meeting
  • Place of Presentation: Boston, USA
• [Presentation] Orbital polarization in transition-metal oxides and X-ray absorption linear dichroism (2006)
  • Author(s): T. Jo
  • Organizer: Theoretical Concepts on Magnetism in Solids (Symposium in Memorial of Paolo Carra)
  • Place of Presentation: Grenoble, France
  • Year and Date: 2006-09-15