Ozaki Lab.

Research Papers

  1. "Realization of intrinsically broken Dirac cones in graphene via the momentum-resolved electronic band structure", C-C. Lee, M. Fukuda, Y-T. Lee, and T. Ozaki, Journal of Physics: Condensed Matter 30, Number 29 (2018).
  2. "High-Throughput Screening of Sulfide Thermoelectric Materials Using Electron Transport Calculations with OpenMX and BoltzTraP", M. Miyata, T. Ozaki, T. Takeuchi, S. Nishino, M. Inukai, and M. Koyano, Journal of Electronic Materials 47, Issue 6, 3254-3259 (2017).
  3. "Reliability and applicability of magnetic-force linear response theory: Numerical parameters, predictability, and orbital resolution", H. Yoon, T. J. Kim, J-H Sim, S. W. Jang, T. Ozaki, and M. J. Han, Phys. Rev. B 97, 125132 (2018).
  4. "Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: Transition-state and free-energy profiles by large scale first-principles dynamic ", T. Ohwaki, T. Ozaki, Y. Okuno, T. Ikeshoji, H. Imai, and M. Otani , Phys. Chem. Chem. Phys. 20, 11586-11591 (2018).
  5. "Peculiar bonding associated with atomic doping and hidden honeycombs in borophene", C-C Lee, B. Feng, M. D'angelo, R. Yukawa, R-Y Liu, T. Kondo, H. Kumigashira, I. Matsuda, and T. Ozaki, Phys. Rev. B 97, 075430 (2018).
  6. "Transition of the Interface between Iron and Carbide Precipitate From Coherent to Semi-Coherent", H. Sawada, S. Taniguchi, K. Kawakami, and T. Ozaki, Metals 7, 277 (13 pages) (2017).
  7. "Chemical misfit origin of solute strengthening in iron alloys", M. Wakeda, T. Tsuru, M. Kohyama, T. Ozaki, H. Sawada, M. Itakura, S. Ogata, Acta Materialia 131, 445-456 (2017).
  8. "Single-particle excitation of core states in epitaxial silicene", C.-C. Lee, J. Yoshinobu, K. Mukai, S. Yoshimoto, H. Ueda, R. Friedlein, A. Fleurence, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 95, 115437 (7 pages) (2017).
  9. "Absolute Binding Energies of Core Levels in Solids from First Principles", T. Ozaki and C.-C. Lee, Phys. Rev. Lett. 118, 026401 (5 pages) (2017).
  10. "Thermoelectric properties of high power factor sulfide NiSbS and Co substitution system Ni1-xCoxSbS", M. Miyata, T. Ozaki, S. Nishino, and M. Koyano, Jpn. J. Appl. Phys. 56, 021801 (6 pages) (2017).
  11. "Electronic transport properties of graphene channel with metal electrodes or insulating substrates in 10 nm-scale devices", H Jippo, T Ozaki, S Okada, M Ohfuchi, J. Appl. Phys. 120, 154301 (2016).
  12. "Reproducibility in density functional theory calculations of solids", K. Lejaeghere et al., Science 351, aad3000 (2016).
  13. "Hybrid and 4-D FFT implementations of an open-source parallel FFT package OpenFFT", T.V.T. Duy and T. Ozaki, J. Supercomput. 72, 391 (16 pages) (2016).
  14. "First-Principles Study on Cubic Pyrochlore Iridates Y2Ir2O7 and Pr2Ir2O7", F. Ishii1,, Y.P. Mizuta, T. Kato, T. Ozaki, H. Weng, and S. Onoda, J. Phys. Soc. Jpn. 84, 073703 (5 pages) (2015).
  15. "Avoiding critical-point phonon instabilities in two-dimensional materials: The origin of the stripe formation in epitaxial silicene", C.-C. Lee, A. Fleurence, R. Friedlein, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 90, 241402(R) (5 pages) (2014).
  16. "Diverse forms of bonding in two-dimensional Si allotropes: Nematic orbitals in the MoS2 structure", F. Gimbert, C.-C. Lee, R. Friedlein, A. Fleurence, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 90, 165423 (5 pages) (2014).
  17. "Band structure of silicene on zirconium diboride (0001) thin-film surface: Convergence of experiment and calculations in the one-Si-atom Brillouin zone", C.-C. Lee, A. Fleurence, Y. Yamada-Takamura, T. Ozaki, and R. Friedlein, Phys. Rev. B 90>, 075422 (7 pages) (2014).
  18. "Competing magnetism in π-electrons in graphene with a single carbon vacancy", C.-C. Lee, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 90, 014401 (5 pages) (2014).
  19. "A method of orbital analysis for large-scale first-principles simulations", T. Ohwaki, M. Otani, and T. Ozaki, J. Chem. Phys. 140, 244105 (10 pages) (2014).
  20. "Strain effects on the magnetic anisotropy of Y2Fe14B examined by first-principles calculations", Z. Torbatian, T. Ozaki, S. Tsuneyuki, and Y. Gohda, Appl. Phys. Lett. 104, 242403 (4 pages) (2014).
  21. "Systematic study of electronic and magnetic properties for Cu12-xTMxSb4S13 (TM= Mn, Fe, Co, Ni, and Zn) tetrahedrite", K. Suekuni, Y. Tomizawa, T. Ozaki, and M. Koyano, J. Appl. Phys. 115, 143702 (5 pages) (2014).
  22. "Microscopic origin of the ƒÎ states in epitaxial silicene", A. Fleurence, Y. Yoshida, C.-C. Lee, T. Ozaki, Y. Yamada-Takamura, and Y. Hasegawa, Appl. Phys. Lett. 104, 021605 (4 pages) (2014).
  23. "First-principles electronic transport calculations of graphene nanoribbons on SiO2/Si", H. Jippo, T. Ozaki, and M. Ohfuchi, Appl. Phys. Express 7, 025101 (4 pages) (2014).
  24. "A three-dimensional domain decomposition method for large-scale DFT electronic structure calculations", T.V.T. Duy and T. Ozaki, Comput. Phys. Commun. 185, 777-789 (2014).
  25. "A decomposition method with minimum communication amount for parallelization of multi-dimensional FFTs", T.V.T. Duy and T. Ozaki, Comput. Phys. Commun. 185, 153-164 (2014).
  26. "First-principles study on competing phases of silicene: Effect of substrate and strain", C.-C. Lee, A. Fleurence, R. Friedlein, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 88, 165404 (10 pages) (2013).
  27. "Influence of lone pair doping on the multiferroic property of orthorhombic HoMnO3: ab initio prediction", S. S. Subramanian, K. Yamauchi, T. Ozaki, T. Oguchi, and B. Natesan, J. Phys.: Condens. Matter 25, 385901 (8 pages) (2013).
  28. "Unfolding method for first-principles LCAO electronic structure calculations", C.-C. Lee, Y. Yamada-Takamura, and T. Ozaki, J. Phys.: Condens. Matter 25, 345501 (9 pages) (2013).
  29. "First-principles study of interface structure and energy of Fe/NbC", H. Sawada, S. Taniguchi, K. Kawakami, and T. Ozaki, Modelling Simul. Mater. Sci. Eng. 21, 045012 (12 pages) (2013).
  30. "First-Principles Study of Multiterminal Quantum Interference Controlled Molecular Devices", Y. Okuno, and T. Ozaki, J. Phys. Chem. C 117, 100-109 (2013).
  31. "Experimental evidence for epitaxial silicene on diboride thin films", A. Fleurence, R. Friedlein, T. Ozaki, H. Kawai, Y. Wang, and Y. Yamada-Takamura, Phys. Rev. Lett. 108, 245501 (5 pages) (2012).
  32. "Large-scale first-principles molecular dynamics for electrochemical systems with O(N) methods", T. Ohwaki, M. Otani, T. Ikeshoji, and T. Ozaki, J. Chem. Phys. 136, 134101 (9 pages) (2012).
  33. gLarge-Scale Electronic Transport Calculations of Finite-Length Carbon Nanotubes Bridged between Graphene Electrodes with Lithium-Intercalated Contacth, M. Ohfuchi, T. Ozaki, and C. Kaneta, Appl. Phys. Express 4, 095101 (3 pages) (2011).
  34. gExchange functional by a range-separated exchange holeh, M. Toyoda and T. Ozaki, Phys. Rev. A 83, 032515 (7 pages) (2011).
  35. gAccurate finite element method for atomic calculations based on density functional theory and Hartree-Fock methodh, T. Ozaki and M. Toyoda, Comp. Phys. Comm. 182, 1245-1252 (2011).
  36. gInfluence of surface ligands on the electronic structure of Fe-Pt clusters: A density functional theory studyh, T.T. Trinh, T. Ozaki, and S. Maenosono, Phys. Rev. B 83, 104413 (10 pages) (2011).
  37. gSpontaneous Discrimination of Polycyclic Aromatic Hydrocarbon (PAH) Enantiomers on a Metal Surfaceh, G. Otero, G. Biddau, T. Ozaki, B. Gomez-Lor, J. Mendez, R. Perez, J.A. Martin-Gago, Chemistry - A European Journal 16, 13920-13924 (2010).
  38. gEfficient low-order scaling method for large-scale electronic structure calculations with localized basis functionsh, T. Ozaki, Phys. Rev. B 82, 075131 (17 pages) (2010).
  39. gTunable electronic transport properties of silicon-fullerene-linked nanowires: Semiconductor, conducting wire, and tunnel diodeh, K. Nishio, T. Ozaki, T. Morishita, and M. Mikami, Phys. Rev. B 81, 115444 (11 pages) (2010).
  40. gLIBERI: Library for numerical evaluation of electron-repulsion integralsh, M. Toyoda and T. Ozaki, Comp. Phys. Commun. 181, 1455-1463 (2010).
  41. gEffect of on-site Coulomb interactions on the electronic structure and magnetic property of Gd2 clusterh, M.J. Han, T. Ozaki, and J. Yu, Chem. Phys. Lett. 492, 89-92 (2010).
  42. gDual spin filter effect in a zigzag graphene nanoribbonh, T. Ozaki, K. Nishio, H. Weng, and H. Kino, Phys. Rev. B 81, 075422 (5 pages) (2010).
  43. gEfficient implementation of the nonequilibrium Green function method for electronic transport calculationsh, T. Ozaki, K. Nishio, and H. Kino, Phys. Rev. B 81, 035116 (19 pages) (2010).
  44. gFast spherical Bessel transform via fast Fourier transform and recurrence formulah, M. Toyoda and T. Ozaki, Comp. Phys. Comm. 181, 277 (6 pages) (2010).
  45. gFirst-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reactionh, S.-F. Huang, K. Terakura, T. Ozaki, T. Ikeda, M. Boero, M. Oshima, J. Ozaki, and S. Miyata, Phys. Rev. B 80, 235410 (12 pages) (2009).
  46. gAnisotropic exchange interactions of spin-orbit-integrated states in Sr2IrO4h, H. Jin, H. Jeong, T. Ozaki, and J. Yu, Phys. Rev. B 80, 075112 (5 pages) (2009).
  47. gRevisiting magnetic coupling in transition-metal-benzene complexes with maximally localized Wannier functionsh, H. Weng, T. Ozaki, and K. Terakura, Phys. Rev. B 79, 235118 (8 pages) (2009).
  48. gNumerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivativesh, M. Toyoda and T. Ozaki, J. Chem. Phys. 130, 124114 (7 pages) (2009).
  49. gSubstrate-mediated interactions of Pt atoms adsorbed on single-wall carbon nanotubes: Density functional calculationsh, H.C. Dam, N.T. Cuong, A. Sugiyama, T. Ozaki, A. Fujiwara, T. Mitani, and S. Okada, Phys. Rev. B 79, 115426 (6 pages) (2009).
  50. gTailoring Magnetic Properties in Transition Metal-Benzene Sandwich Clusters: Ways to Design Molecular Magnetsh, H. Weng, T. Ozaki, and K. Terakura, J. Phys. Soc. Jpn. 77, 064301 (2008).
  51. gFormation of silicon-fullerene-linked nanowires inside carbon nanotubes: A molecular-dynamics and first-principles studyh, K. Nishio, T. Ozaki, T. Morishita, and M. Mikami, Phys. Rev. B 77, 201401(R) (2008).
  52. gElectronic and optical properties of polyicosahedral Si nanostructures: A first-principles studyh, K. Nishio, T. Ozaki, T. Morishita, W. Shinoda, and M. Mikami, Phys. Rev. B 77, 075431 (2008).
  53. gTheoretical analysis of magnetic coupling in sandwich clusters Vn(C6H6)n+1h, H. Weng, T. Ozaki, and K. Terakura, J. Phys. Soc. Jap. 77, 014301 (2008).
  54. gMagnetic ordering and exchange interactions in multiferroic GaFeO3h, M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 75, 060404(R) (2007).
  55. gContinued fraction representation of the Fermi-Dirac function for large-scale electronic structure calculationsh, T. Ozaki, Phys. Rev. B 75, 035123 (2007).
  56. gElectronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotubeh, D. H. Chi, N. T. Cuong, N. A. Tuan, Y.-T. Kim, T. Mitani, T. Ozaki, and H. Nagao, Chem. Phys. Lett. 432, 213 (2006).
  57. gO(N) Krylov subspace method for large scale ab initio electronic structure calculationsh, T. Ozaki, Phys. Rev. B 74, 245101 (2006).
  58. gContact-structure dependence of transport properties of a single organic molecule between Au electrodesh, H. Kondo, H. Kino, J. Nara, T. Ozaki, and T. Ohno, Phys. Rev. B 73, 235323 (2006).
  59. gFirst-principles calculations of quantum transport in a single moleculeh, N. Kobayashi, T. Ozaki, K. Tagami, M. Tsukada, and K. Hirose, Jap. J. Appl. Phys. 45, 2151 (2006).
  60. gO(N) LDA+U electronic structure calculation method based on the nonorthogonal pseudoatomic orbital basish, M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 73, 045110 (2006).
  61. gFirst-principles calculations of contact effect on quantum transport in carbon nanotubesh, N. Kobayashi, T. Ozaki, and K. Hirose, Phyica E-Low-Dimensional Systems and Nanostructures 29, 551 (2005).
  62. gEfficient projector expansion for the ab initio LCAO methodh, T. Ozaki and H. Kino, Phys. Rev. B 72, 045121 (2005).
  63. gElectronic structure and magnetic properties of small manganeseh, M. J. Han, T. Ozaki, and J. Yu, J. Chem. Phys. 123, 34306 (2005).
  64. gElectronic structure, magnetic interactions, and the role of ligands in Mnn (n = 4,12) single-molecule magnetsh, M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 70, 184421 (2004).
  65. gVariationally optimized basis orbitals for biological moleculesh, T. Ozaki and H. Kino, J. Chem. Phys. 121, 10879 (2004).
  66. gNumerical atomic basis orbitals from H to Krh, T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).
  67. gFormation Mechanism of Polymeric Fullerenesh, Y. Iwasa, T. Ozaki, and T. Mitani, Mol. Cryst. Liq. Cryst. 355, 445 (2001).
  68. gVariationally optimized atomic orbitals for large-scale electronic structuresh, T. Ozaki, Phys. Rev. B 67, 155108, (2003).
  69. gEfficient recursion method for inverting an overlap matrixh, T. Ozaki, Phys. Rev. B 64, 195110 (2001).
  70. gConvergent recursive O(N) method for ab inito tight-binding calculationsh, T. Ozaki and K. Terakura, Phys. Rev. B 64, 195126 (2001).
  71. gStiffness of single-walled carbon nanotubes under large strainh, T. Ozaki, Y. Iwasa, and T. Mitani, Phys. Rev. Lett. 84, 1712 (2000).
  72. gBlock bond-order potential as a convergent moments-based methodh, T. Ozaki, M. Aoki, and D.G. Pettifor, Phys. Rev. B. 61, 7972 (2000).
  73. gBond-order potential based on the Lanczos basish, T. Ozaki, Phys. Rev. B 59, 16061 (1999).
  74. gElementary processes in pressure-induced polymerization of C60h, T. Ozaki, and Y. Iwasa, and T. Mitani, Chem. Phys. Lett. 285, 289 (1998).
  75. gStructural and spectroscopic properties of pressure-induced C70 polymersh, Y. Iwasa, Y. Furudate, T. Fukawa, T. Ozaki, T. Mitani, T. Yagi, and T. Arima, Applied Physics A 64, 251 (1997).

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