First principles thermodynamics in nonstoichiometric oxides

• Project/Area Number: 20246095
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical properties of metals
• Research Institution: Kyoto University
• Principal Investigator: TANAKA Isao Kyoto University, 大学院・工学研究科, 教授 (70183861)
• Co-Investigator(Kenkyū-buntansha): OBA Fumiyasu 京都大学, 大学院・工学研究科, 准教授 (90378795) ; SEKO Atsuto 京都大学, 大学院・工学研究科, 助教 (10452319)
• Project Period (FY): 2008 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥48,230,000 (Direct Cost: ¥37,100,000、Indirect Cost: ¥11,130,000); Fiscal Year 2010: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000); Fiscal Year 2009: ¥16,250,000 (Direct Cost: ¥12,500,000、Indirect Cost: ¥3,750,000); Fiscal Year 2008: ¥24,180,000 (Direct Cost: ¥18,600,000、Indirect Cost: ¥5,580,000)
• Keywords: 酸化物 / ノンストイキオメトリ / 第一原理計算 / 熱力学 / 統計力学

Research Abstract

A wide variety of material properties of oxides are strongly dependent on their nonstoichiometric characters. In the present study, first-principles thermodynamics methods have been developed for finding and understanding structure-property relationships of materials. Appling the methods to binary metal oxides and perovskite multicomponent oxides, new ordered phases and new defects originated from their nonstoichiometric properties have been discovered.

Research Products

• [Journal Article] Antiferromagnetic superexchange via 3d states of titanium in EuTiO3 as seen from hybrid Hartree-Fock density functional calculations (2011)
  • Author(s): H.Akamatsu, Y.Kumagai, F.Oba, K.Fujita, H.Murakami, K.Tanaka, I.Tanaka
  • Journal Title: Phys.Rev.B Volume: (in press 確定)
  • NAID: 120006528329
  • Peer Reviewed
• [Journal Article] Native defects in oxide semiconductors : A density functional approach. (2010)
  • Author(s): F.Oba, M.Choi, A.Togo, A.Seko, I.Tanaka.
  • Journal Title: J.Phys. : Condens.Matter Vol.22
  • Peer Reviewed
• [Journal Article] Thermodynamics and structures of oxide crystals by a systematic set of first principles calculations. (2010)
  • Author(s): I.Tanaka, A.Togo, A.Seko, F.Oba, Y.Koyama, A.Kuwabara.
  • Journal Title: J.Mater.Chem. Vol.20 Pages: 10335-10344
  • Peer Reviewed
• [Journal Article] Phase relationships and structures of inorganic crystals by combination of cluster expansion method and first principles calculations (2010)
  • Author(s): I.Tanaka, A.Seko, A.Togo, Y.Koyama, F.Oba.
  • Journal Title: Journal of Physics-Condensed Matter Vol.22
  • Peer Reviewed
• [Journal Article] Thermodynamics and structures of oxide crystals by a systematic set of first principles calculations (2010)
  • Author(s): I.Tanaka, A.Togo, A.Seko, F.Oba, Y.Koyama, A.Kuwabara
  • Journal Title: J.Mater.Chem. Volume: 20 Pages: 10335-10344
  • Peer Reviewed
• [Journal Article] Native defects in oxide semiconductors : A density functional approach (2010)
  • Author(s): F.Oba, M.Choi, A.Togo, A.Seko, I.Tanaka
  • Journal Title: J.Phys.: Condens.Matter Volume: 22
  • Peer Reviewed
• [Journal Article] Phase relationships and structures of inorganic crystals by combination of cluster expansion method and first princinles calculations (2010)
  • Author(s): I.Tanaka, A.Seko, A.Togo, Y.Koyama, F.Oba
  • Journal Title: J. Phys. : Condens. Matter (In Press)
  • Peer Reviewed
• [Journal Article] <27>^Al NMR chemical shifts in oxide crystals : A first-principles study. (2009)
  • Author(s): M.Choi, K.Matsunaga, F.Oba, I.Tanaka.
  • Journal Title: J.Phys.Chem.C Vol.113 Pages: 3869-63873
  • Peer Reviewed
• [Journal Article] 27A1 NMR chemical shifts in oxide crystals : A first-principles study (2009)
  • Author(s): M. Choi, K. Matsunaga, F. Oba, I. Tanaka
  • Journal Title: J. Phys. Chem. C 113 Pages: 3869-3873
  • Peer Reviewed
• [Journal Article] First-principles calculations of the ferroelastic transition between rutile-type and CaCl_2-type SiO_2 at high pressures (2008)
  • Author(s): A.Togo, F.Oba, I.Tanaka
  • Journal Title: Phys.Rev.B Vol.78
  • Peer Reviewed
• [Journal Article] First-principles study of native defects and lanthanum impurities in NaTaO_3. (2008)
  • Author(s): M.Choi, F.Oba, I.Tanaka
  • Journal Title: Phys.Rev.B Vol.78
  • Peer Reviewed
• [Journal Article] First-principles study of native defects and lanthanum impurities in NaTaO3 (2008)
  • Author(s): M. Choi, F. Oba, I. Tanaka
  • Journal Title: Phys. Rev. B 78
  • NAID: 120001462579
  • Peer Reviewed
• [Journal Article] First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures (2008)
  • Author(s): A. Togo, F. Oba, I. Tanaka
  • Journal Title: Phys. Rev. B 78
  • NAID: 120001462576
  • Peer Reviewed
• [Journal Article] Antiferromagnetic superexchange via 3d states of titanium in EuTiO_3 as seen from hybrid Hartree-Fock density functional calculations.
  • Author(s): H.Akamatsu, Y.Kumagai, F.Oba, K.Fujita, H.Murakami, K.Tanaka, I.Tanaka
  • Journal Title: Phys.Rev.B Vol.20(in press)
  • Peer Reviewed
• [Presentation] Cation Disordering in Spinel Compounds by a Large Set of First Principles Calculations (2010)
  • Author(s): Isao Tanaka
  • Organizer: 5th Int'l Workshop Spinel Nitrides and Related Materials
  • Place of Presentation: Russelsheim, Germany
  • Year and Date: 2010-09-01
• [Presentation] Cation Disordering in Spinel Compounds by a Large Set of First Principles Calculations (2010)
  • Author(s): Isao Tanaka
  • Organizer: 5th Int'l Workshop Spinel Nitrides and Related Materials
  • Place of Presentation: リューデスハイム,ドイツ
  • Year and Date: 2010-09-01
• [Presentation] Cluster expansion method based on optimal selection of structures for density-functional theory calculations (2010)
  • Author(s): Atsuto Seko, et. al.
  • Organizer: MRS-IMRC Mexico 2010
  • Place of Presentation: Cancun, Mexico
  • Year and Date: 2010-08-18
• [Presentation] Cluster expansion method based on optimal selection of structures for density-functional theory calculations (2010)
  • Author(s): A.Seko, Y.Koyama, I.Tanaka
  • Organizer: MRS-IMRC Mexico 2010
  • Place of Presentation: カンクン,メキシコ
  • Year and Date: 2010-08-18
• [Presentation] Cation Disordering in Spinel Compounds by a Large Set of First Principles Calculations (2010)
  • Author(s): Isao Tanaka
  • Organizer: 5th Int'l Workshop Spinel Nitrides and Related Materials
  • Place of Presentation: Nantes, France
  • Year and Date: 2010-07-09
• [Presentation] X-ray absorption near edge structures (XANES) and electron energy loss near edge structures (ELNES) by first-principles calculations (2010)
  • Author(s): Isao Tanaka
  • Organizer: The 1st Edition of the Int'l Conference on Advanced Materials Modelling
  • Place of Presentation: ナント,フランス
  • Year and Date: 2010-07-09
• [Presentation] Statistical Thermodynamics of Oxides by Combination of Cluster Expansion Method and First Principles Calculations (2010)
  • Author(s): Isao Tanaka, et. al.
  • Organizer: The 2nd Int'l Symposium on Advanced Microscopy and Theoretical Calculations
  • Place of Presentation: Nagoya, Japan
  • Year and Date: 2010-06-26
• [Presentation] Statistical Thermodynamics of Oxides by Combination of Cluster Expansion Method and First Principles Calculations (2010)
  • Author(s): I.Tanaka, A.Seko, A.Togo, F.Oba
  • Organizer: The 2nd Int'l Symposium on Advanced Microscopy and Theoretical Calculations
  • Place of Presentation: 名古屋,日本
  • Year and Date: 2010-06-26
• [Presentation] Phase Relationships of Ceramics by Combination of Cluster Expansion Method (2009)
  • Author(s): Isao Tanaka, et. al.
  • Organizer: Materials Science & Technology (MS&T'09)
  • Place of Presentation: Pittsburgh, USA
  • Year and Date: 2009-10-28
• [Presentation] Phase Relationships of Ceramics by Combination of Cluster Expansion Method and First Principles Calculations (2009)
  • Author(s): Isao Tanaka, A.Seko, F.Oba, Y.Koyama, K.Matsunaga
  • Organizer: Materials Science & Technology (MS&T'09)
  • Place of Presentation: Pittsburgh, USA
  • Year and Date: 2009-10-28
• [Presentation] Theoretical Calculation of ELNES and XANES (2009)
  • Author(s): Isao Tanaka
  • Organizer: TEX2008
  • Place of Presentation: Nagoya, Japan
  • Year and Date: 2009-07-02
• [Presentation] Theoretical Calculation of ELNES and XANES (2008)
  • Author(s): Isao Tanaka
  • Organizer: TEX2008
  • Place of Presentation: 愛知県名古屋市
  • Year and Date: 2008-07-02