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全固体イオニクス素子の量子材料設計

Research Project

Project/Area Number 11229203
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionKyoto University

Principal Investigator

田中 功  京都大学, 工学研究科, 教授 (70183861)

Co-Investigator(Kenkyū-buntansha) 小和田 善之  兵庫教育大学, 学校教育学部, 助教授 (90205542)
小笠原 一禎  関西学院大学, 理工学部, 講師 (10283631)
西谷 滋人  京都大学, 工学研究科, 教授 (50192688)
足立 裕彦  京都大学, 工学研究科, 教授 (60029105)
Project Period (FY) 1999 – 2003
Project Status Completed (Fiscal Year 2003)
Budget Amount *help
¥69,800,000 (Direct Cost: ¥69,800,000)
Fiscal Year 2003: ¥11,700,000 (Direct Cost: ¥11,700,000)
Fiscal Year 2002: ¥13,100,000 (Direct Cost: ¥13,100,000)
Fiscal Year 2001: ¥14,600,000 (Direct Cost: ¥14,600,000)
Fiscal Year 2000: ¥16,400,000 (Direct Cost: ¥16,400,000)
Fiscal Year 1999: ¥14,000,000 (Direct Cost: ¥14,000,000)
Keywordsリチウム電池 / 第一原理計算 / 固体電解質 / 電極欠陥 / X線吸収スペクトル / 電子線エネルギー損失分光 / 酸素欠陥 / 電極材料 / 遷移金属酸化物 / リチウム2次電池 / FLAPW法 / バンド計算 / 正極材料
Research Abstract

本班究のねらいは第一原理のみに基づいた量子化学計算により,構造欠陥や界面に基づいた損失のない場合の電池電圧や容量といった本質的な電池特性を算出し,原子配列や組成との関連性を理解することにある.
本年は,第2班との密接な連携のもとで,Mn系スピネルでの酸素欠損型欠陥のエネルギーを詳細に検討した.手法としては,構造最適化の精度が高く,かつ効率の良い平面波基底・擬ポテンシャル法を用いた.この酸素欠損型欠陥は,電池の寿命などの動的特性に大きな影響を持っていることが実験的に知られていたが,その原子論からのメカニズムは知られていなかった.本研究の結果,世界で初めて,Mn系スピネルでの酸素欠損型が酸素空孔ではなく,格子間金属によるものであることが判明した.これは,第2班での密度測定や原子拡散の実験結果と良く合致する.X線吸収スペクトルの解釈のための多電子系第一原理計算プログラムを開発し,第2班で得られた実験結果の解釈を行った.その結果,LiNiO2からLiのデインタカレーションに伴う電子構造変化は,従来考えられていたようなNiの酸化によるのではなく,酸化物イオンが酸化することによることが明らかにされた.さらに第1班,第2班との連携のもと,固体電解質中でのLiの拡散メカニズムを決定する素因子を理解するための計算を行った.
計算結果は,他班の実験グループと共有し,分光実験の結果の解釈や,新規材料探索に応用できる体制になっている.

Report

(5 results)
  • 2003 Annual Research Report
  • 2002 Annual Research Report
  • 2001 Annual Research Report
  • 2000 Annual Research Report
  • 1999 Annual Research Report
  • Research Products

    (28 results)

All Other

All Publications (28 results)

  • [Publications] K.Ogasawara: "First-Principles Calculation of Transition-Metal L_<2,3>-Edge Electron-Energy-Loss Near-Edge Structures Based on Direct Diagonalization of the Many Electron Hamiltonian"Mater.Trans.. 49. 1435-1438 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Moriwake: "Formation energy of Cr/Al-vacancies in spinel MgCr_2O_4 and MgAl_2O_4 by first principles calculations"Phys.Rev.B. 65. 1-4 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Moriwake: "Theoretical Solution Energy of Alkaline Earth Ions in Lanthanum Chromites"Mater.Trans. 43. 1456-1459 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Tatsumi: "Atomic structures and bondings of b- and spinel-Si6-zAlzOzN8-z by first principles calculations"Phys.Rev.B. 66. 165210 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] 小山幸典: "リチウム2次電池材料の量子材料設計"電池技術. 14. 56-64 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Koayama: "First Principles Calculations of Formation Energies of Defects and Their Electronic Structures in Oxygen-Deficient LiMn_2O_4"J.Electrochem.Soc.. 150. A63-A67 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Ogasawara: "First-Principles Calculation of Transition-Metal L2,3-Edge Electron-Energy-Loss Near-Edge Structures Based on Direct Diagonalization of the Many Electron Hamiltonian"Mater.Trans.. 43. 1435-1438 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.Moriwake: "Theoretical Solution Energy of Alkaline Earth Ions in Lanthanum Chromites"Mater.Trans.. 43. 1456-1459 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.Moriwake: "Formation energy of Cr/Al-vacancies in spinel MgCr2O4 and MgAl2O4 by first principles calculations"Phys.Rev. B. 65. 1-4 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] K.Tatsumi: "Atomic structure and bonding of β-and spinel Si6-zAlzOzN8-z by first-principles calculations"Phys.Rev. B. 66. 165210 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Y.Koyama: "First Principles Calculations of Formation Energies of Defects and Their Electronic Structures in Oxygen Deficient LiMn2O4"J.Electrochem.Soc.. 150. A63-A67 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] K.Ogasawara: "Relativistic cluster calculation of ligand-field multiplet effects on cation L2,3 x-ray absorption edges of SrTiO3, NiO and CaF2"Phys. Rev. B. 64. 115413,1-115413,5 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] T.Ishii: "Theoretical calculation for the multiplet structures of tetrahedrally coordinated Cr4+ in silicate crystals"J. Phys. Cond. Matter.. 39. 5757-5784 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Tatsumi: "Theoretical calculation of B-K edge ELNES in 3d transition metal-boron systems"J. Jpn. Inst. Metals. 64. 527-534 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] Y-S.Kim: "Chemical bonding around intercalated Cr and Fe atoms in TiS_2"Materials Transactions, JIM. 41. 1088-1091 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] I.Tanaka: "Interpretation of electron spectra in transmission electron microscopy using theoretical calculations"電子顕微鏡. 35. 221-229 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] Y.Koyama: "New fluoride cathodes for rechargeable lithium batteries"J. Electrochem. Soc.. 147. 3633-3636 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Ogasawara: "Calculatnon of multiplet structures of Cr^<3+> and V^<3+> in α-Al_2O_3 based in a hybrid method of density functional theory and the configuration interaction"Phys.Rev.B. 61. 143-161 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Moriwake: "Electronic structure and chemical bondings of MgCr_<2-x>O_4"Japan J.Appl.Phys.. 39. 513-516 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] K.Tasumi: "Theoretical calculation of B-K edge ELNES in 3d transition metal-boron systems"J.Jpn.Inst.Metals. 64. 527-534 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Y-S.Kim: "Chemical bonding around intercalated Cr and Fe atoms in TiS_2"Materials Transactions,JIM. 41. 1088-1091 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] I.Tanaka: "Interpretation of electron spectra in transmission electron microscopy using theoretical calculations"電子顕微鏡. 35. 221-229 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Y.Koyama: "New fluoride cathodes for rechargeable lithium batteries"J.Electrochem.Soc.. 147. 3633-3636 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Y. Koyama: "Changes of chemical bondings by Li deintercalation in LiMO_2 (M=V, Cr, Co and Ni)"J. Jpn. Appl. Phys.. 38. 2024-2027 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Y. Koyama: "First principles study on determining factors of battery voltages of LiMO_2 (M=Ti-Ni)"J. Jpn. Appl. Phys.. 38. 4804-4808 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Mizuno: "Chemical bonding of titanium-metalloid compounds"Phys. Rev. B. 59. 15033-15047 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] S. R. Nishitani: "Madelung energy of metal-metalloid compounds"Comp. Mater. Sci. 14. 62-66 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] K. Ogasawara: "Calculation of multiplet structures of Cr_3 + and V_3 in α-Al_2O_3 based on a hybrid method of density functional theory and the configuration interaction"Phys. Rev. B. 61. 143-161 (2000)

    • Related Report
      1999 Annual Research Report

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Published: 1999-04-01   Modified: 2018-03-28  

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