100. "Methods for constructing parameter-dependent flat-band lattices", T. Ogata, M. Kawamura, and T. Ozaki, Phys. Rev. B 103, 205119 (2021).
99. "Voltage-controlled magnetic anisotropy in antiferromagnetic MgO-capped MnPt films", P.-H. Chang, W. Fang, T. Ozaki, and K. D. Belashchenko, Phys. Rev. Materials 5, 054406 (2021).
98. "Diverse densest binary sphere packings and phase diagram", R. Koshoji, M. Kawamura, M. Fukuda, and T. Ozaki, Phys. Rev. E 103, 023307 (2021).
97. "The Simplest Model for Doped Poly(3,4-ethylenedioxythiophene) (PEDOT): Single-crystalline EDOT Dimer Radical Cation Salts", R. Kameyama, T. Fujino, S. Dekura, M. Kawamura, T. Ozaki, and H. Mori, Chemistry A European J. 27, 6696-6700 (2021).
96. "First-principles study on the stability and electronic structure of monolayer GaSe with trigonal-antiprismatic structure", H. Nitta, T. Yonezawa, A. Fleurence, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 102, 235407 (2020).
95. "First-principles adaptive-boost accelerated molecular dynamics simulation with effective boost potential construction methods: a study of Li diffusion in Si crystal", M. Yamamoto, A. Ishii, S. Shinzato, S. Ogata, and T. Ozaki, Jpn. J. Appl. Phys. 59, 125002 (2020).
94. "Emergence of nearly flat bands through a kagome lattice embedded in an epitaxial two-dimensional Ge layer with a bitriangular structure", A. Fleurence, C.-C. Lee, R. Friedlein, Y. Fukaya, S. Yoshimoto, K. Mukai, H. Yamane, N. Kosugi, J. Yoshinobu, T. Ozaki, and Y. Yamada-Takamura, Phys. Rev. B 102, 201102 (2020).
93. "Unfolding optical transition weights of impurity materials for first-principles LCAO electronic structure calculations", Yung-Ting Lee, Chi-Cheng Lee, Masahiro Fukuda, and Taisuke Ozaki, Phys. Rev. B 102, 075143 (2020).
92. "Formation of BN-covered silicene on ZrB₂/Si(111) by adsorption of NO and thermal processes", J. Yoshinobu, K. Mukai, H. Ueda, S. Yoshimoto, S. Shimizu, T. Koitaya, H. Noritake, C.-C. Lee, T. Ozaki, A. Fleurence, R. Friedlein, and Y. Yamada-Takamura, J. Chem. Phys. 153, 064702 (2020).
91. "Electronic structure of a (3 × 3)-ordered silicon layer on Al(111)", Y. Sato, Y. Fukaya, M. Cameau, A. K. Kundu, D. Shiga, R. Yukawa, K. Horiba, C-H Chen, A. Huang, H-T Jeng, T. Ozaki, H. Kumigashira, M. Niibe, and I. Matsuda, Phys. Rev. Materials 4, 064005 (2020).
90. "Structural investigation of ternary PdRuM (M = Pt, Rh, or Ir) nanoparticles using first-principles calculations", S-H Hung, H. Akiba, O. Yamamuro, and T. Ozaki, RSC Adv. 10, 16527-16536 (2020).
89. "Neural network atomic potential to investigate the dislocation dynamics in bcc iron", H. Mori and T. Ozaki, Phys. Rev. Materials 4, 040601(R) (2020).
88. "Benchmark of density functional theory for superconductors in elemental materials", M. Kawamura, Y. Hizume, and T. Ozaki, Phys. Rev. B 101, 134511 (2020).
87. "Vapochromism induced by intermolecular electron transfer coupled with hydrogen-bond formation in zinc dithiolene complex", S. Yokomori, S. Dekura, T. Fujino, M. Kawamura, T. Ozaki, and H. Mori, J. Mater. Chem. C 8, 14939-14947 (2020).
86. "Efficient Algorithm Based on Liechtenstein Method for Computing Exchange Coupling Constants Using Localized Basis Set", A. Terasawa, M. Matsumoto, T. Ozaki, and Y. Gohda, J. Phys. Soc. Jpn. 88, 114706 (2019).
85. "Formation of hBN monolayers through nitridation of epitaxial silicene on diboride thin films", K. Aoyagi, F. B. Wiggers, R. Friedlein1, F. Gimbert1, A. Fleurence, T. Ozaki, and Y. Yamada-Takamura, Journal of Applied Physics 126, 135305 (2019).
84. "Parametrization of LSDA+U for noncollinear magnetic configurations: Multipolar magnetism in UO₂", S. L. Dudarev, P. Liu, D. A. Andersson, C. R. Stanek, T. Ozaki, and C. Franchini, Phys. Rev. Materials 3, 083802 (2019).
83. "Hidden mechanism for embedding the flat bands of Lieb, kagome, and checkerboard lattices in other structures", C-C Lee, A. Fleurence, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 100, 045150 (2019).
82. "Scanning tunneling microscopy on cleaved Mn₃Sn(0001) surface", H-H Yang, C-C Lee, Y. Yoshida, M. Ikhlas, T. Tomita, A. Nugroho, T. Ozaki, S. Nakatsuji, and Y. Hasegawa , Scientific Reports 9, Article number: 9677 (2019).
81. "Transport properties of rocksalt-type cluster sulfides V₄GeS₈ and Mn substitution effect", M. Miyata, T. Ozaki, and M. Koyano, Japanese Journal of Applied Physics 58, 061008 (2019).
80. "OpenMX Viewer: A web-based crystalline and molecular graphical user interface program", Y-T Lee and T. Ozaki, Journal of Molecular Graphics and Modelling 89, 192-198 (2019).
79. "Efficient O(N) divide-conquer method with localized single-particle natural orbitals", T. Ozaki, M. Fukuda, and G. Jiang, Phys. Rev. B 98, 245137 (2018).
78. "Atomic Structure and Local Electronic States of Single Pt Atoms Dispersed on Graphene ", K. Yamazaki, Y. Maehara, C-C Lee, J. Yoshinobu, T. Ozaki, and K. Gohara, J. Phys. Chem. C 122, 27292-27300 (2018).
77. "Structural identification of silicene on the Ag(111) surface by atomic force microscopy", L. Feng, K. Yabuoshi, Y. Sugimoto, J. Onoda, M. Fukuda, and T. Ozaki, Phys. Rev. B 98, 195311 (2018).
76. "Tight-binding calculations of optical matrix elements for conductivity using nonorthogonal atomic orbitals: Anomalous Hall conductivity in bcc Fe", C-C. Lee, Y-T. Lee, M. Fukuda, and T. Ozaki, Phys. Rev. B 98, 115115 (2018).
75. "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, 295502 (2018).
74. "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 (2018).
73. "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).
72. "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).
71. "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).
70. "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).
69. "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).
68. "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).
67. "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).
66. "Thermoelectric properties of high power factor sulfide NiSbS and Co substitution system Ni_1-xCo_xSbS", M. Miyata, T. Ozaki, S. Nishino, and M. Koyano, Jpn. J. Appl. Phys. 56, 021801 (6 pages) (2017).
65. "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).
64. "Reproducibility in density functional theory calculations of solids", K. Lejaeghere et al., Science 351, Issue 6280, aad3000 (2016).
63. "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).
62. "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).
61. "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).
60. "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).
59. "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).
58. "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).
57. "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).
56. "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).
55. "Systematic study of electronic and magnetic properties for Cu_12-xTM_xSb₄S₁₃ (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).
54. "Microscopic origin of the π 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).
53. "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).
52. "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).
51. "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).
50. "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).
49. "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).
48. "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).
47. "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).
46. "First-Principles Study of Multiterminal Quantum Interference Controlled Molecular Devices", Y. Okuno, and T. Ozaki, J. Phys. Chem. C 117, 100-109 (2013).
45. "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).
44. "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).
43. “Large-Scale Electronic Transport Calculations of Finite-Length Carbon Nanotubes Bridged between Graphene Electrodes with Lithium-Intercalated Contact”, M. Ohfuchi, T. Ozaki, and C. Kaneta, Appl. Phys. Express 4, 095101 (3 pages) (2011).
42. “Exchange functional by a range-separated exchange hole”, M. Toyoda and T. Ozaki, Phys. Rev. A 83, 032515 (7 pages) (2011).
41. “Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method”, T. Ozaki and M. Toyoda, Comp. Phys. Comm. 182, 1245-1252 (2011).
40. “Influence of surface ligands on the electronic structure of Fe-Pt clusters: A density functional theory study”, T.T. Trinh, T. Ozaki, and S. Maenosono, Phys. Rev. B 83, 104413 (10 pages) (2011).
39. “Spontaneous Discrimination of Polycyclic Aromatic Hydrocarbon (PAH) Enantiomers on a Metal Surface”, 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. “Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions”, T. Ozaki, Phys. Rev. B 82, 075131 (17 pages) (2010).
37. “Tunable electronic transport properties of silicon-fullerene-linked nanowires: Semiconductor, conducting wire, and tunnel diode”, K. Nishio, T. Ozaki, T. Morishita, and M. Mikami, Phys. Rev. B 81, 115444 (11 pages) (2010).
36. “LIBERI: Library for numerical evaluation of electron-repulsion integrals”, M. Toyoda and T. Ozaki, Comp. Phys. Commun. 181, 1455-1463 (2010).
35. “Effect of on-site Coulomb interactions on the electronic structure and magnetic property of Gd2 cluster”, M.J. Han, T. Ozaki, and J. Yu, Chem. Phys. Lett. 492, 89-92 (2010).
34. “Dual spin filter effect in a zigzag graphene nanoribbon”, T. Ozaki, K. Nishio, H. Weng, and H. Kino, Phys. Rev. B 81, 075422 (5 pages) (2010).
33. “Efficient implementation of the nonequilibrium Green function method for electronic transport calculations”, T. Ozaki, K. Nishio, and H. Kino, Phys. Rev. B 81, 035116 (19 pages) (2010).
32. “Fast spherical Bessel transform via fast Fourier transform and recurrence formula”, M. Toyoda and T. Ozaki, Comp. Phys. Comm. 181, 277 (6 pages) (2010).
31. “First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction”, 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).
30. “Anisotropic exchange interactions of spin-orbit-integrated states in Sr2IrO4”, H. Jin, H. Jeong, T. Ozaki, and J. Yu, Phys. Rev. B 80, 075112 (5 pages) (2009).
29. “Revisiting magnetic coupling in transition-metal-benzene complexes with maximally localized Wannier functions”, H. Weng, T. Ozaki, and K. Terakura, Phys. Rev. B 79, 235118 (8 pages) (2009).
28. “Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives”, M. Toyoda and T. Ozaki, J. Chem. Phys. 130, 124114 (7 pages) (2009).
27. “Substrate-mediated interactions of Pt atoms adsorbed on single-wall carbon nanotubes: Density functional calculations”, 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).
26. “Tailoring Magnetic Properties in Transition Metal-Benzene Sandwich Clusters: Ways to Design Molecular Magnets”, H. Weng, T. Ozaki, and K. Terakura, J. Phys. Soc. Jpn. 77, 064301 (2008).
25. “Formation of silicon-fullerene-linked nanowires inside carbon nanotubes: A molecular-dynamics and first-principles study”, K. Nishio, T. Ozaki, T. Morishita, and M. Mikami, Phys. Rev. B 77, 201401(R) (2008).
24. “Electronic and optical properties of polyicosahedral Si nanostructures: A first-principles study”, K. Nishio, T. Ozaki, T. Morishita, W. Shinoda, and M. Mikami, Phys. Rev. B 77, 075431 (2008).
23. “Theoretical analysis of magnetic coupling in sandwich clusters Vn(C6H6)n+1”, H. Weng, T. Ozaki, and K. Terakura, J. Phys. Soc. Jap. 77, 014301 (2008).
22. “Magnetic ordering and exchange interactions in multiferroic GaFeO3”, M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 75, 060404(R) (2007).
21. “Continued fraction representation of the Fermi-Dirac function for large-scale electronic structure calculations”, T. Ozaki, Phys. Rev. B 75, 035123 (2007).
20. “Electronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotube”, 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).
19. “O(N) Krylov subspace method for large scale ab initio electronic structure calculations”, T. Ozaki, Phys. Rev. B 74, 245101 (2006).
18. “Contact-structure dependence of transport properties of a single organic molecule between Au electrodes”, H. Kondo, H. Kino, J. Nara, T. Ozaki, and T. Ohno, Phys. Rev. B 73, 235323 (2006).
17. “First-principles calculations of quantum transport in a single molecule”, N. Kobayashi, T. Ozaki, K. Tagami, M. Tsukada, and K. Hirose, Jap. J. Appl. Phys. 45, 2151 (2006).
16. “O(N) LDA+U electronic structure calculation method based on the nonorthogonal pseudoatomic orbital basis”, M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 73, 045110 (2006).
15. “First-principles calculations of contact effect on quantum transport in carbon nanotubes”, N. Kobayashi, T. Ozaki, and K. Hirose, Phyica E-Low-Dimensional Systems and Nanostructures 29, 551 (2005).
14. “Efficient projector expansion for the ab initio LCAO method”, T. Ozaki and H. Kino, Phys. Rev. B 72, 045121 (2005).
13. “Electronic structure and magnetic properties of small manganese”, M. J. Han, T. Ozaki, and J. Yu, J. Chem. Phys. 123, 34306 (2005).
12. “Electronic structure, magnetic interactions, and the role of ligands in Mnn (n = 4,12) single-molecule magnets”, M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 70, 184421 (2004).
11. “Variationally optimized basis orbitals for biological molecules”, T. Ozaki and H. Kino, J. Chem. Phys. 121, 10879 (2004).
10. “Numerical atomic basis orbitals from H to Kr”, T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).
9. “Formation Mechanism of Polymeric Fullerenes”, Y. Iwasa, T. Ozaki, and T. Mitani, Mol. Cryst. Liq. Cryst. 355, 445 (2001).
8. “Variationally optimized atomic orbitals for large-scale electronic structures”, T. Ozaki, Phys. Rev. B 67, 155108 (2003).
7. “Efficient recursion method for inverting an overlap matrix”, T. Ozaki, Phys. Rev. B 64, 195110 (2001).
6. “Convergent recursive O(N) method for ab inito tight-binding calculations”, T. Ozaki and K. Terakura, Phys. Rev. B 64, 195126 (2001).
5. “Stiffness of single-walled carbon nanotubes under large strain”, T. Ozaki, Y. Iwasa, and T. Mitani, Phys. Rev. Lett. 84, 1712 (2000).
4. “Block bond-order potential as a convergent moments-based method”, T. Ozaki, M. Aoki, and D.G. Pettifor, Phys. Rev. B. 61, 7972 (2000).
3. “Bond-order potential based on the Lanczos basis”, T. Ozaki, Phys. Rev. B 59, 16061 (1999).
2. “Elementary processes in pressure-induced polymerization of C60”, T. Ozaki, and Y. Iwasa, and T. Mitani, Chem. Phys. Lett. 285, 289 (1998).
1. “Structural and spectroscopic properties of pressure-induced C70 polymers”, 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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