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2011 Fiscal Year Final Research Report

Atomic scale modification from first-principles thermodynamics

Planned Research

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Project AreaNano Materials Science for Atomic Scale Modification
Project/Area Number 19053005
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

TANAKA Isao  京都大学, 大学院・工学研究科, 教授 (70183861)

Co-Investigator(Kenkyū-buntansha) TERASHIMA Takahito  京都大学, 低温物質科学研究センター, 教授 (40252506)
OHTANI Hiroshi  九州工業大学, 大学院・工学研究院, 教授 (70176923)
MATSUNAGA Katsuyuki  名古屋大学, 大学院・工学研究科, 教授 (20334310)
YOSHIYA Masato  大阪大学, 大学院・工学研究科, 淳教授 (00399601)
Project Period (FY) 2007 – 2011
Keywords機能元素 / 第一原理計算 / 統計熱力学 / 表面 / 界面 / 状態図
Research Abstract

Functional elements play a determinantal role in the superb properties of advanced materials. In this study we developed a computational approach based on the state-of-the-art first-principles thermodynamics, which allows us to accurately determine and design the local environments and electronic structure of functional elements in materials under given temperature, pressure, and chemical potentials. Through the applications of this approach to a wide variety of materials, we systematized the nature of functional elements and established a new concept in materials developments.

  • Research Products

    (76 results)

All 2012 2011 2010 2009 2008 2007 Other

All Journal Article (66 results) (of which Peer Reviewed: 65 results) Presentation (10 results)

  • [Journal Article] First-principles calculations of the phase diagrams and band gaps in CuInSe_2-CuGaSe_2 and CuInSe_2-CuAlSe_2 pseudobinary systems2012

    • Author(s)
      Y. Kumagai, Y. Soda, F. Oba, A. Seko, and I. Tanaka
    • Journal Title

      PHYS. REV.

      Volume: B85 Pages: 033203

    • Peer Reviewed
  • [Journal Article] Ground-state search in multicomponent magnetic systems2012

    • Author(s)
      Y. Kumagai, A. Seko, F. Oba, and I. Tanaka
    • Journal Title

      PHYS. REV.

      Volume: B85 Pages: 012401

    • Peer Reviewed
  • [Journal Article] Grouping of structures for cluster expansion of multicomponent systems with controlled accuracy2011

    • Author(s)
      A. Seko and I. Tanaka
    • Journal Title

      PHYS. REV.

      Volume: B83 Pages: 224111-1-224111-4

    • Peer Reviewed
  • [Journal Article] Electronic structures of dynamically stable As_2O_3, Sb_2O_3, and Bi_2O_3 crystal polymorphs2011

    • Author(s)
      A. Matsumoto, Y. Koyama, A. Togo, M. Choi, and I. Tanaka
    • Journal Title

      PHYS. REV.

      Volume: B83 Pages: 214110-1-214110-10

    • Peer Reviewed
  • [Journal Article] Ab initio charge transfer multiplet calculations on the L_<2, 3> XANES and ELNES of 3d transition metal oxides2011

    • Author(s)
      H. Ikeno, T. Mizoguchi, and I. Tanaka
    • Journal Title

      PHYS. REV.

      Volume: B83[15] Pages: 155107

    • Peer Reviewed
  • [Journal Article] Electronic and structural properties of the oxygen vacancy in BaTiO_32011

    • Author(s)
      M. Choi, F. Oba, and I. Tanaka
    • Journal Title

      APLL. PHYS. LETT.

      Volume: 98[17] Pages: 172901

    • Peer Reviewed
  • [Journal Article] Atomistic structure and energetics of interface between Mn-doped y-Ga_2O_3 and MgAl_2O_42011

    • Author(s)
      H. Hayashi, R. Huang, F. Oba, T. Hirayama, and I. Tanaka
    • Journal Title

      J. MATER. SCI.

      Volume: 46[12] Pages: 4169

    • Peer Reviewed
  • [Journal Article] Impurity and Vacancy Segregation at Symmetric Tilt Grain Boundaries in Y_2O_3-doped ZrO_22011

    • Author(s)
      M. Yoshiya, T. Oyama
    • Journal Title

      J. MATER. SCI.

      Volume: 46[12] Pages: 4176

    • Peer Reviewed
  • [Journal Article] Epitaxial growth of Mn-doped γ-Ga_2O_3 on spinel substrate2011

    • Author(s)
      H. Hayashi, R. Huang, F. Oba, T. Hirayama, and I. Tanaka
    • Journal Title

      J. MATER. RES.

      Volume: 26[4] Pages: 578

    • Peer Reviewed
  • [Journal Article] Antiferromagnetic superexchange via 3d states of titanium in EuTiO_3 as seen from hybrid Hartree-Fock density functional calculations2011

    • Author(s)
      H. Akamatsu, Y. Kumagai, F. Oba, K. Fujita, H. Murakami, K. Tanaka, and I. Tanaka
    • Journal Title

      PHYS. REV.

      Volume: B83 Pages: 214421-1-214421-6

    • Peer Reviewed
  • [Journal Article] Hybrid density functional study of oxygen vacancies in KTaO_3 and NaTaO_32011

    • Author(s)
      M. Choi, F. Oba, and I. Tanaka
    • Journal Title

      PHYS. REV.

      Volume: B83 Pages: 214107-1-214107-6

    • Peer Reviewed
  • [Journal Article] Extremely strong-coupling superconductivity in artificial two-dimensional Kondo lattices2011

    • Author(s)
      Y. Mizukami, H. Shishido, T. Shibauchi, M. Shimozawa, S. Yasumoto, D. Watanabe, M. Yamashita, H. Ikeda, T. Terashima, H. Kontani, Y. Matsuda
    • Journal Title

      NATURE PHYSICS

      Volume: 7 Pages: 849-853

    • Peer Reviewed
  • [Journal Article] Abrupt recovery of Fermi-liquid transport following the collapse of the c axis in CaFe_2(As_<1_x>P_x)_2 single crystals2011

    • Author(s)
      S. Kasahara, T. Shibauchi, K. Hashimoto, Y. Nakai, H. Ikeda, T. Terashima, Y. Matsuda
    • Journal Title

      PHYS. REV.

      Volume: B83 Pages: 060505(R)-1-060505(R)-4

    • Peer Reviewed
  • [Journal Article] Alkali-metal adsorption and manipulation on hydroxylated TiO2(110) surface using atomic force microscopy2011

    • Author(s)
      A. Yurtsever, Y. Sugimoto, M. Abe, K. Matsunaga. I. Tanaka. S. Morita
    • Journal Title

      PHYS. REV. B

      Volume: 84 Pages: 085413/1-085413/17

    • Peer Reviewed
  • [Journal Article] First principle pseudopotential calculation of electron energy loss near edge structure of lattice imperfections2011

    • Author(s)
      T. Mizoguchi, K. Matsunaga. E. Tochigi, Y. Ikuhara
    • Journal Title

      MICRON

      Volume: 43 Pages: 37-42

    • Peer Reviewed
  • [Journal Article] Grain boundary character dependence of oxygen grain boundary diffusion in alpha-Al_2O_3 bicrystals2011

    • Author(s)
      T. Nakagawa, H. Nishimura, I. Sakaguchi, N. Shibata, K. Matsunaga. T. Yamamoto, Y. Ikuhara
    • Journal Title

      SCRIPTA MATER.

      Volume: 65 Pages: 544-547

    • Peer Reviewed
  • [Journal Article] In situ investigation of unidirectional solidification in Sn-0.7Cu and Sn-0.7Cu-0.06Ni2011

    • Author(s)
      CM. Gourlay, K. Nogita, A.K. Dahle, Y. Yamamoto, K. Uesugi, T. Nagira, M. Yoshiya and H. Yasuda
    • Journal Title

      ACTA MATER.

      Volume: 59 Pages: 4043-4054

    • Peer Reviewed
  • [Journal Article] Direct observation of deformation in semi-solid carbon steel2011

    • Author(s)
      T. Nagira, CM. Gourlay, A. Sugiyama, M. Uesugi, Y. Kanzawa, M. Yoshiva. K. Uesugi, K. Umetani and H. Yasuda
    • Journal Title

      SCRIPTA MATER.

      Volume: 64 Pages: 1129-1132

    • Peer Reviewed
  • [Journal Article] Development of X-ray Imaging for Observing Solidification of Carbon Steels2011

    • Author(s)
      H. Yasuda, T. Nagira, M. Yoshiva. N. Nakatsuka, A. Sugiyama, K. Uesugi and K. Umetani
    • Journal Title

      ISIJ INTERNATIONAL

      Volume: 51 Pages: 402-408

    • Peer Reviewed
  • [Journal Article] Effect of impurity atoms on α_2/γjy lamellar interfacial misfit in Ti-Al alloy : a systematic first principles study2011

    • Author(s)
      Y. Koizumi, M. Yoshiva. A. Sugihara and Y. Minamino
    • Journal Title

      PHIL. MAG.

      Volume: 91 Pages: 3685-3704

    • Peer Reviewed
  • [Journal Article] Thermodynamics and structures of oxide crystals by a systematic set of first principles calculations2011

    • Author(s)
      I. Tanaka. A. Togo, A. Seko, F. Oba, Y. Koyama, and A. Kuwabara
    • Journal Title

      J. MATER. CHEM.

      Volume: 20[46] Pages: 3685-3704

    • Peer Reviewed
  • [Journal Article] Phase relationships and structures of inorganic crystals by combination of cluster expansion method and first principles calculations2010

    • Author(s)
      I. Tanaka. A. Seko, A. Togo, Y. Koyama, and F. Oba
    • Journal Title

      J. PHYS.: CONDENS. MATTER

      Volume: 22[38] Pages: 384207

    • Peer Reviewed
  • [Journal Article] First-principles phonon calculations of thermal expansion in Ti_3SiC_2, Ti_3AlC_2, and Ti_3GeC_22010

    • Author(s)
      A. Togo, L. Chaput, I. Tanaka. and G Hug
    • Journal Title

      PHYS. REV.

      Volume: B81[17] Pages: 174301

    • Peer Reviewed
  • [Journal Article] Structures and energetics of Bi_2O_3 polymorphs in a defective fluorite family derived by systematic first-principles lattice dynamics calculations2010

    • Author(s)
      A. Matsumoto, Y. Koyama, and I. Tanaka
    • Journal Title

      PHYS. REV.

      Volume: B81[9] Pages: 094117

    • Peer Reviewed
  • [Journal Article] Pourbaix diagrams of alkaline earth metal elements by combination of first principles calculations and thermochemical data2010

    • Author(s)
      T. Suzuki, M. Mori, K. Matsunaga and I. Tanaka
    • Journal Title

      J. PHYS.: CONDENS. MATTER

      Volume: 22[38] Pages: 384206

    • Peer Reviewed
  • [Journal Article] Native defects in oxide semiconductors: A density functional approach2010

    • Author(s)
      F. Oba, M. Choi, A. Togo, A. Seko, and I. Tanaka
    • Journal Title

      J. PHYS. : CONDENS. MATTER

      Volume: 33[38] Pages: 384211

    • Peer Reviewed
  • [Journal Article] Effects of off-Stoichiometry of LiC6 on the lithium diffusion mechanism and diffusivity by first principles calculations2010

    • Author(s)
      K. Toyoura, Y. Koyama, A. Kuwabara and I. Tanaka
    • Journal Title

      J. PHYS. CHEM. C

      Volume: 114[5] Pages: 2375

    • Peer Reviewed
  • [Journal Article] Numerical Analyses of Effectiveness of Magnetic Field on Variant Selection in FePd by Phase Field Modeling2010

    • Author(s)
      N. Ueshima, M. Yoshiya, and H. Yasuda
    • Journal Title

      ISIJ Int.

      Volume: 50「12] Pages: 1908

    • Peer Reviewed
  • [Journal Article] Theoretical calculations of thermodynamic stability of ionic substitutions in hydroxyapatite under aqueous solution environment2010

    • Author(s)
      K. Matsunaga, H. Murata, and K. Shitara
    • Journal Title

      J. PHYS. : CONDENS. MATTER.

      Volume: 22[38] Pages: 384210

    • Peer Reviewed
  • [Journal Article] First-principles calculations of Zn-K XANES in Ca-deficient hydroxyapatite2010

    • Author(s)
      H. Murata, K. Shitara, I. Tanaka, A. Nakahira, T. Mizoguchi, and K. Matsunaga
    • Journal Title

      J. PHYS. : CONDENS. MATTER.

      Volume: 22[38] Pages: 384213

    • Peer Reviewed
  • [Journal Article] Mechanism of incorporation of zinc in hydoroxyapatite2010

    • Author(s)
      K. Matsunaga, H. Murata, T. Mizoguchi, and A. Nakahira
    • Journal Title

      ACTA BIOMATER.

      Volume: 6[6] Pages: 2289

    • Peer Reviewed
  • [Journal Article] Evolution from non-Fermi- to Fermi-liquid transport via isovalent doping in BaFe_2(As_<1-x>P_x)_2 superconductors2010

    • Author(s)
      S. Kasahara, T. Shibauchi, K. Hashimoto, K. Ikada, S. Tonegawa, H. Ikeda, H. Takeya, K. Hirata, T. Terashima, and Y. Matsuda
    • Journal Title

      PHYS. REV.

      Volume: B81[18] Pages: 184519

    • Peer Reviewed
  • [Journal Article] First-principles calculation of the specific heats of cubic carbides and nitrides2010

    • Author(s)
      S. Iikubo, H. Ohtani, and M. Hasebe
    • Journal Title

      MATER. TRANS.

      Volume: 51[3] Pages: 574

    • Peer Reviewed
  • [Journal Article] Thermodynamic analysis of phase equilibria in the Cr-Mo-B ternary system2010

    • Author(s)
      M. Tojo, T. Tokunaga, H. Ohtani, and M. Hasebe
    • Journal Title

      CALPHAD

      Volume: 34[3] Pages: 263

    • Peer Reviewed
  • [Journal Article] Doping of hexagonal boron nitride via intercalation : A theoretical prediction2010

    • Author(s)
      F. Oba, A. Togo, I. Tanaka, K. Watanabe, and T. Taniguchi
    • Journal Title

      PHYS. REV.

      Volume: B81[7] Pages: 075125

    • Peer Reviewed
  • [Journal Article] First-principles sliding simulation of Al-terminated Σ13 pyramidal twin grain boundary in α-Al_2O_32010

    • Author(s)
      K. Nakamura, T. Mizoguchi, N. Shibata, K. Matsunaga, T. Yamamoto, and Y. Ikuhara
    • Journal Title

      PHILO. MAG. LETT.

      Volume: 90[3] Pages: 159

    • Peer Reviewed
  • [Journal Article] Theoretical defect energetics in calcium phosphate bioceramics2010

    • Author(s)
      K. Matsunaga
    • Journal Title

      J. AM. CERAM. SOC.

      Volume: 93[1] Pages: 1

    • Peer Reviewed
  • [Journal Article] First-principles simulation of Al-terminated Σ13 pyramidal twin grain boundary in α-Al_2O_32010

    • Author(s)
      K. Nakamura, T. Mizoguchi, N. Shibata, K. Matsunaga, T. Yamamoto, Y. Ikuhara
    • Journal Title

      PHILO. MAG. LETT.

      Volume: 90 Pages: 159-172

    • Peer Reviewed
  • [Journal Article] Interface structures of gold nanoparticles on TiO_2 (110)2009

    • Author(s)
      N. Shibata, A. Goto, K. Matsunaga, T. Mizoguchi, T. Yamamoto, and Y. Ikuhara
    • Journal Title

      PHYS. REV. LETT.

      Volume: 102[13] Pages: 136105

    • Peer Reviewed
  • [Journal Article] ^<27>Al NMR chemical shifts in oxide crystals : A first-principles study2009

    • Author(s)
      M. Choi, K. Matsunaga, F. Oba, and I. Tanaka
    • Journal Title

      J. PHYS. CHEM. C

      Volume: 113[9] Pages: 3869

    • Peer Reviewed
  • [Journal Article] Role of Ti antisite-like defects in SrTiO_32009

    • Author(s)
      M. Choi, F. Oba, and I. Tanaka
    • Journal Title

      PHYS. REV. LETT.

      Volume: 103[18] Pages: 185502

    • Peer Reviewed
  • [Journal Article] First-principles study of defect-induced potentials in Ca_2CuO_2Cl_22009

    • Author(s)
      Y. Kumagai, F. Oba, I. Yamada, M. Azuma, and I. Tanaka
    • Journal Title

      PHYS. REV.

      Volume: B80[8] Pages: 085120

    • Peer Reviewed
  • [Journal Article] Variable anisotropy of ionic conduction in lithium nitride: Effect of duplex-charge transfer2009

    • Author(s)
      I. Kishida, F. Oba, Y. Koyama, A. Kuwabara, and I. Tanaka
    • Journal Title

      PHYS. REV.

      Volume: B80[2] Pages: 024116

    • Peer Reviewed
  • [Journal Article] Sr substitution in bioactive calcium phosphates: A first-principles study2009

    • Author(s)
      K. Matsunaga, and H. Murata
    • Journal Title

      J. PHYS. CHEM. B.

      Volume: 113[11] Pages: 3584

    • Peer Reviewed
  • [Journal Article] Formation energies of substitutional sodium and potassium in hydroxyapatite2009

    • Author(s)
      K. Matsunaga, and H. Murata
    • Journal Title

      MATER. TRANS.

      Volume: 50[5] Pages: 1041

    • Peer Reviewed
  • [Journal Article] All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures2009

    • Author(s)
      W. Olovsson, I. Tanaka, T. Mizoguchi, P. Puschnig and C. Ambrosch-Draxl
    • Journal Title

      PHYS. REV. B

      Volume: 79[4] Pages: 041102(R)

    • Peer Reviewed
  • [Journal Article] Microwave Surface-Impedance Measurements of the Magnetic Penetration Depth in Single Crystal Ba1-xKxFe2As2 Superconductors: Evidence for a Disorder-Dependent Superfluid Density2009

    • Author(s)
      K. Hashimoto, T. Shibauchi, S. Kasahara, K. Ikada, S. Tonegawa, T. Kato, R. Okazaki, C. J. V.D. Beek, M. Konczykowski, H. Takeya, K. Hirata, T. Terashima and Y. Matsuda
    • Journal Title

      PHYS. REV. LETT.

      Volume: 102[20] Pages: 207001

    • Peer Reviewed
  • [Journal Article] Geometric ferroelectricity in rare-earth compounds RGaO_3 and RInO_32009

    • Author(s)
      T. Tohei, H. Moriwake, H. Murata, A. Kuwabara, R. Hashimoto, T. Yamamoto and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 79[14] Pages: 144125

    • Peer Reviewed
  • [Journal Article] First-principles investigation of atomic structures and stability of proton-exchanged layered sodium titanate2009

    • Author(s)
      M. Mori, Y. Kumagai, K. Matsunaga and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 79[14] Pages: 144117

    • Peer Reviewed
  • [Journal Article] First-principles prediction of low-energy structures for AlH_32009

    • Author(s)
      S. Sun, X. Ke, C. Chen and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 79[2] Pages: 024104

    • Peer Reviewed
  • [Journal Article] Structure and stability of a homologous series of tin oxides2008

    • Author(s)
      A. Seko, A. Togo, F. Oba and I. Tanaka
    • Journal Title

      PHYS. REV. LETT.

      Volume: 100[4] Pages: 045702

    • Peer Reviewed
  • [Journal Article] Effects of crystal structure on Co- L2,3 x-ray absorption near-edge structure and electron-energy-loss near-edge structure of trivalent cobalt oxides2008

    • Author(s)
      Y. Kumagai, H. Ikeno, F. Oba, K. Matsunaga and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 77[15] Pages: 155124

    • Peer Reviewed
  • [Journal Article] Effects of Breit interaction on the L_<2,3> x-ray absorption near-edge structures of 3d transition metals2008

    • Author(s)
      H. Ikeno and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 77[7] Pages: 075127

    • Peer Reviewed
  • [Journal Article] Theoretical investigation of the defect formation mechanism relevant to nonstoichiometry in hydroxyapatite2008

    • Author(s)
      K. Matsunaga
    • Journal Title

      PHYS. REV. B

      Volume: 77[10] Pages: 104106

    • Peer Reviewed
  • [Journal Article] First-principles-based phase diagram of the cubic BNC ternary system2008

    • Author(s)
      K. Yuge, A. Seko, Y. Koyama, F. Oba and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 77[9] Pages: 094121

    • Peer Reviewed
  • [Journal Article] Transition pathway of CO_2 crystals under high pressures2008

    • Author(s)
      A. Togo, F. Oba and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 77[18] Pages: 184101

    • Peer Reviewed
  • [Journal Article] Lattice dynamics and thermodynamical properties of silicon nitride polymorphs2008

    • Author(s)
      A. Kuwabara, K. Matsunaga and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 78[6] Pages: 064104

    • Peer Reviewed
  • [Journal Article] First-principles study of native defects and lanthanum impurities in NaTaO_32008

    • Author(s)
      M. Choi, F. Oba and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 78[1] Pages: 014115

    • Peer Reviewed
  • [Journal Article] Defect energetics in ZnO: A hybrid Hartree-Fock density functional study2008

    • Author(s)
      F. Oba, A. Togo, I. Tanaka, J. Paier and G. Kresse
    • Journal Title

      PHYS. REV. B

      Volume: 77[24] Pages: 245202

    • Peer Reviewed
  • [Journal Article] First-principles calculations of the ferroelastic transition between rutile-type and CaCl_2-type SiO_2 at high pressures2008

    • Author(s)
      A. Togo, F. Oba and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 78[13] Pages: 134106

    • Peer Reviewed
  • [Journal Article] First-principles study of substitutional magnesium and zinc in hydroxyapatite and octacalcium phosphate2008

    • Author(s)
      K. Matsunaga
    • Journal Title

      J. CHEM. PHYS.

      Volume: 128[24] Pages: 245101

    • Peer Reviewed
  • [Journal Article] Theoretical trend of ion exchange ability with divalent cations in hydroxyapatite2008

    • Author(s)
      K. Matsunaga, H. Inamori and H. Murata
    • Journal Title

      PHYS. REV. B

      Volume: 78[9] Pages: 094101

    • Peer Reviewed
  • [Journal Article] First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound2008

    • Author(s)
      K. Toyoura, Y. Koyama, A. Kuwabara, F. Oba and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 78[21] Pages: 214303

    • Peer Reviewed
  • [Journal Article] X-ray spectroscopic study of the electronic structure of Y_<1-x>Pr_xBa_2Cu_3O_72008

    • Author(s)
      H. Yamaoka, H. Oohashi, I. Jarrige, T. Terashima, Y. Zou, H. Mizota, S. Sakakura, T. Tochio, Y. Ito, E. Y. Sherman and A. Kotani
    • Journal Title

      PHYS. REV. B

      Volume: 77[4] Pages: 045135

    • Peer Reviewed
  • [Journal Article] X-ray absorption near-edge structures of disordered Mg_<1-x>Zn_xO solid solutions2007

    • Author(s)
      T. Mizoguchi, A. Seko, M. Yoshiya, H. Yoshida, T. Yoshida, W. Y. Ching and I. Tanaka
    • Journal Title

      PHYS. REV. B

      Volume: 76[19] Pages: 195125

    • Peer Reviewed
  • [Journal Article] Phonon-phonon interactions in transition metals

    • Author(s)
      L. Chaput, A. Togo, I. Tanaka, and G. Hug
  • [Presentation] Current Progress in First Principles Calculations of ELNES2011

    • Author(s)
      I. Tanaka
    • Organizer
      TEM Workshop "Electron Microscopy; Exploring Materials on the Atomic Scale"
    • Place of Presentation
      Darmstadt, Germany
    • Year and Date
      20111000
  • [Presentation] Superionic Transition of Bismuth Oxide by Systematic Density Functional Theory Calculations2011

    • Author(s)
      I. Tanaka
    • Organizer
      4^<th> CMRS Symposium on Multiscale Materials Modeling (MMM2011)
    • Place of Presentation
      Shanghai, China
    • Year and Date
      20110700
  • [Presentation] Thermodynamics and structures of oxide crystals by a systematic large set of first principles calculations2010

    • Author(s)
      I. Tanaka, A. Seko, A. Togo and F. Oba
    • Organizer
      The 13^<th> Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      Pohang, Korea
    • Year and Date
      20101100
  • [Presentation] Phase relationships and structures of oxide crystals based on first principles calculations2010

    • Author(s)
      I. Tanaka, A. Seko, A. Togo and F. Oba
    • Organizer
      3^<rd> Int'l Congress on Ceramics
    • Place of Presentation
      Osaka
    • Year and Date
      20101100
  • [Presentation] Cation disordering in spinel compounds by a large set of first principles calculations2010

    • Author(s)
      I. Tanaka
    • Organizer
      5^<th> Int'l Workshop Spinel Nitrides and Related Materials
    • Place of Presentation
      Rudesheim, Germany
    • Year and Date
      20100900
  • [Presentation] Statistical thermodynamics of oxides by combination of cluster expansion method and first principles calculations2010

    • Author(s)
      I. Tanaka, A. Seko, A. Togo and F. Oba
    • Organizer
      The 2^<nd> Int'l Symposium on Advanced Microscopy and Theoretical Calculations
    • Place of Presentation
      Nagoya
    • Year and Date
      20100600
  • [Presentation] 第一原理計算に基づいたリチウム電池材料研究2010

    • Author(s)
      田中功, 小山幸典, 豊浦和明, 大場史康, 岸田逸平
    • Organizer
      日本金属学会2010年春期大会
    • Place of Presentation
      つくば市
    • Year and Date
      20100300
  • [Presentation] Phase relationships and structures of inorganic crystals by combination of cluster expansion method and first principles2009

    • Author(s)
      I. Tanaka
    • Organizer
      The 3^<rd> Theory Meets Industry Int'l Workshop
    • Place of Presentation
      Nagoya
    • Year and Date
      20091100
  • [Presentation] 第一原理熱力学に基づいた機能元素の材料設計2008

    • Author(s)
      田中功
    • Organizer
      日本金属学会2008年春期大会
    • Place of Presentation
      東京都
    • Year and Date
      20080300
  • [Presentation] LCAO, Z+1 approximation, overlap population2008

    • Author(s)
      I. Tanaka
    • Organizer
      Workshop on X-ray Spectroscopies: theory and experiment, Jan.
    • Place of Presentation
      Lausanne, Switzerland
    • Year and Date
      20080000

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Published: 2013-07-31  

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