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Publications

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A list of papers concerning the development of OpenMX and its applications.

  1. Stair Magnetism: Distinct Magnetic States of Co5C5 Carbide Isomers

    A. Kuznetsov, J. Mod. Phys. 4, 438-441 (2013).

  2. Magnetism of Co13-Filled Carbon Nanotubes of Diverse Chiral Symmetry

    A. Kuznetsov, J. Mod. Phys. 4, 418-421 (2013).

  3. Geometric and electronic properties of porphyrin molecules on Au(111) and NaCl surfaces

    S.H. Kim, H.G. Jeong, S.J. Lim, U.D. Ham, Y.J. Song, J. Yu, and Y. Kuk, Surf. Sci. DOI 10.1016/j.susc.2013.03.013, (4 pages) (2013).

  4. Rashba Effect on the Structure of the Bi One-Bilayer Film: Fully Relativistic First-Principles Calculation

    H. Kotaka, F. Ishii, and M. Saito, Jpn. J. Appl. Phys. 52, 035204 (5 pages) (2013).

  5. Large Seebeck Coefficients of Fe2TiSn and Fe2TiSi: First-Principles Study

    S. Yabuuchi, M. Okamoto, A. Nishide, Y. Kurosaki, and J. Hayakawa, Appl. Phys. Express 6, 025504 (3 pages) (2013).

  6. Synthesis and magnetic characterization of a cubane-type Mn4 cluster, housed in a sterically hindered carboxylate ligand pocket

    D. Sivanesan, K. Son, H.-J. Lee, K.T. Park, Z. Jang, B.-J. Suh, and S. Yoon, Polyhedron 50, 339-344 (2013).

  7. Structural, electronic and magnetic properties of C59Ir, C58Ir2, and C69Ir heterofullerene nano-cages: first principles study

    M.B. Javan and S. Ebrahimi, Appl. Phys. A DOI 10.1007/s00339-013-7606-6, (8 pages) (2013).

  8. First-Principles Study of Multiterminal Quantum Interference Controlled Molecular Devices

    Y. Okuno and T. Ozaki, J. Phys. Chem. C 117, (10 pages) (2013).

  9. Formation and Classification of Amorphous Carbon by Molecular Dynamics Simulation

    A.M. Ito, A. Takayama, S. Saito, and H. Nakamura, Jpn. J. Appl. Phys. 52, 01AL04 (7 pages) (2013).

  10. First-Principles Investigation on Trapping of Multiple Helium Atoms within a Tungsten Monovacancy

    A. Takayama, A.M. Ito, S. Saito, N. Ohno, and H. Nakamura, Jpn. J. Appl. Phys. 52, 01AL03 (4 pages) (2013).

  11. Topological insulator Bi2Se3 thin films as an alternative channel material in metal-oxide-semiconductor field-effect transistors

    J. Chang, L.F. Register, and S.K. Banerjee, J. Appl. Phys. 112, 124511 (6 pages) (2012).

  12. Magneto-electronic properties and spin-resolved I-V curves of a Co/GeSe heterojunction diode: an ab initio study

    L. Makinistian and E.A. Albanesi, Appl. Phys. A DOI 10.1007/s00339-012-7315-6, (5 pages) (2012).

  13. First principles study of the electronic and optical properties of GaAs nanoparticles under the influence of external uniform electric field

    M.B. Javan, Phys. Lett. A 376, 45 (7 pages) (2012).

  14. Atomic basis sets for first-principles studies of Si nanowires

    D. Sharma, H.H. Arefi, and G. Fagas, Comput. Theor. Chem. 991, 32-39 (2012).

  15. Floating Electron States in Covalent Semiconductors

    Y. Matsushita, S. Furuya, and A. Oshiyama, Phys. Rev. Lett. 108, 246404 (5 pages) (2012).

  16. 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).

  17. Atomic scale dynamics of ultrasmall germanium clusters

    S. Bals, S. Van Aert, C.P. Romero, K. Lauwaet, M.J. Van Bael, B. Schoeters, B. Partoens, E. Yucelen, P. Lievens, and G. Van Tendeloo, Nat. Commun. 3, 897 (6 pages) (2012).

  18. Spin and orbital angular momentum structure of Cu(111) and Au(111) surface states

    B. Kim, C.-H. Kim, P.-J. Kim, W.-S. Jung, Y.-K. Kim, Y.-Y. Koh, M. Arita, K. Shimada, H. Namatame, M. Taniguchi, J. Yu, and C. Kim, Phys. Rev. B 85, 195402 (6 pages) (2012).

  19. Orbital Rashba effect and its detection by circular dichroism angle-resolved photoemission spectroscopy

    J.-H. Park, C.-H. Kim, J.-W. Rhim, and J.-H. Han, Phys. Rev. B 85, 195401 (9 pages) (2012).

  20. Spin-moment formation and reduced orbital polarization in LaNiO3/LaAlO3 superlattice: LDA plus U study

    M.J. Han and M. van Veenendaal, Phys. Rev. B 85, 195102 (5 pages) (2012).

  21. Density, elastic and magnetic properties of Co-Fe-Ta-Si metallic glasses by theory and experiment

    C. Hostert, D. Music, V. Kapaklis, B. Hjorvarsson, and J.M. Schneider, Scripta Mater. 66, 765-768 (2012).

  22. A Proposed Confinement Modulated Gap Nanowire Transistor Based on a Metal (Tin)

    L. Ansari, G. Fagas, J.-P. Colinge, and J.C. Greer, Nano Lett. 12, 2222-2227 (2012).

  23. 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).

  24. Unusual Non-magnetic Metallic State in Narrow Silicon Carbon Nanoribbons by Electron or Hole Doping

    P. Lou and J.-Y. Lee, Bull. Korean Chem. Soc. 33, 763-769 (2012).

  25. Topological Quantum Phase Transition in 5d Transition Metal Oxide Na2IrO3

    C.-H. Kim, H.-S. Kim, H. Jeong, H. Jin, and J. Yu, Phys. Rev. Lett. 108, 106401 (5 pages) (2012).

  26. Transformation of the Ag(111) surface state due to molecule-surface interaction with ordered organic molecular monolayers

    N.L. Zaitsev1, I.A. Nechaev, P.M. Echenique, and E.V. Chulkov, Phys. Rev. B 85, 115301 (8 pages) (2012).

  27. Magnetic properties of endohedral complexes Co-5@C-n depending upon the size and symmetry of fullerenes as well as orientation of cobalt cluster

    A. Kuznetsov, Comput. Mater. Sci. 54, 204-207 (2012).

  28. Edge States of Bi Nanoribbons on Bi Substrates: First-Principles Density Functional Study

    H. Kotaka, F. Ishii, M. Saito, T. Nagao, and S. Yaginuma, Jpn. J. Appl. Phys. 51, 025201 (4 pages) (2012).

  29. From Carbides to Co5 and Co13 Metallofullerenes: First-Principles Study and Design

    A. Kuznetsov, Am. J. Biomed. Eng. 2, 32-38 (2012).

  30. Structural phase transition of graphene caused by GaN epitaxy

    Y. Gohda and S. Tsuneyuki, Appl. Phys. Lett.100, 053111 (4 pages) (2012).

  31. First-principles study of substitutional carbon pair and Stone-Wales defect complexes in boron nitride nanotubes

    G. Kim,, J. Park, and S. Hong, Chem. Phys. Lett. 522, 79-82 (2012).

  32. Role of RuO3 for the formation of RuO2 nanorods

    D. Music, J. Breunung, S. Mraz, and J.M. Schneider, Appl. Phys. Lett. 100, 033108 (4 pages) (2012).

  33. First-principles study of spontaneous polarisation and water dipole moment in ferroelectric ice XI

    F. Ishii, K. Terada, and S. Miura, Mol. Simulat. 38, 369-372 (2012).

  34. A study of atomic orbital basis sets for doped silicon nanowires

    D. Sharma and G. Fagas, J. Phys.: Conf. Ser. 367, 012003 (2012).

  35. Boron and nitrogen substitutional impurities inducing magnetic and half-metallic behavior in zigzag silicon carbon nanoribbons

    P. Lou, Phys. Status Solidi B 249, 91 (8 pages) (2012).

  36. Structural, electronic and magnetic properties of Fe(n)@C(60) and Fe(n)@C(80) (n=2-7) endohedral metallofullerene nano-cages: First principles study

    M.B. Javan and N. Tajabor, J. Magn. Magn. Mater. 324, 52 (8 pages) (2012).

  37. Ab initio molecular dynamics model for density, elastic properties and short range order of Co-Fe-Ta-B metallic glass thin films

    C. Hostert, D. Music, J. Bednarcik, J. Keckes, V. Kapaklis, B. Hjorvarsson, and J.M. Schneider, J. Phys.: Condens. Matter 23, 475401 (7 pages) (2011).

  38. Edge Reconstruction Effect in Pristine and H-passivated Zigzag Silicon Carbide Nanoribbons

    P. Pou, Phys. Chem. Chem. Phys. 13, 17194 (11 pages) (2011).

  39. Electrostatic studies of pi-pi interaction for benzene stacking on a graphene layer

    Y.H. Su, Y.K. Wu, S.-L. Tu, and S.-J. Chang, App. Phys. Lett. 99, 163102 (3 pages) (2011).

  40. Dielectric capping effects on binary and ternary topological insulator surface states

    J. Chang, P. Jadaun, L.F. Register, S.K. Banerjee, and B. Sahu, Phys. Rev. B 84, 155105 (10 pages) (2011).

  41. Orbital-Angular-Momentum Based Origin of Rashba-Type Surface Band Splitting

    S.R. Park, C.H. Kim, J. Yu, J.H. Han, and C. Kim, Phys. Rev. Lett. 107, 156803 (5 pages) (2011).

  42. Electronic structure and orbital polarization of LaNiO3 with a reduced coordination and under strain: A first-principles study

    M.J. Han and M. van Veenendaal, Phys. Rev. B 84, 125137 (5 pages) (2011).

  43. First-principles study of spontaneous polarization and water dipole moment in ferroelectric ice XI

    F. Ishii, K. Terada, and S. Miura, Molecular Simulation DOI:10.1080/08927022.2010.536547 (4 pages) (2011).

  44. 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).

  45. Point Defects on Graphene on Metals

    M.M. Ugeda, D. Fernandez-Torre, I. Brihuega, P. Pou, A.J. Martinez-Galera, R. Perez, and J. M. Gomez-Rodriguez, Phys. Rev. Lett. 107, 116803 (5 pages) (2011).

  46. On the solubility of yttrium in RuO2

    D. Music, N.A. Zumdick, B. Hallstedt, and J.M. Schneider, J. Appl. Phys. 110, 054317 (6 pages) (2011).

  47. Energy shift and wave function overlap of metal-organic interface states

    M. Marks, N.L. Zaitsev, B. Schmidt, C.H. Schwalb, A. Scholl, I.A. Nechaev, P.M. Echenique, E.V. Chulkov, and U. Hofer, Phys. Rev. B 84, 081301(R) (4 pages) (2011).

  48. Theoretical study on electron transport properties of graphene sheets with two- and one-dimensional periodic nanoholes

    H. Jippo, M. Ohfuchi, and C. Kaneta, Phys. Rev. B 84, 075467 (8 pages) (2011).

  49. First principles study of small cobalt clusters encapsulated in C(60) and C(82) spherical nanocages

    M. Bezi Javana, N. Tajabor, M. Rezaee-Roknabadi, and M. Behdani, Appl. Surf. Sci. 257, 7586 (6 pages) (2011).

  50. First principles calculations of C(70) fullerene nano-cage doped with transition metal atoms (Fe, Co)

    M. Bezi Javan, N. Tajabor, M.Rezaee Roknabadi, and M. Behdani, Physica E: Low-dimensional Systems and Nanostructures 43, 1351 (9 pages) (2011).

  51. Possibility of Gas Sensor Using Electronic Transport Properties of Iron-Porphyrin Molecular Junction System

    H. Kondo, J. Nara, and T. Ohno, J. Phys. Chem. C 115, 6886 (7 pages) (2011).

  52. Magnetism in Dehydrogenated Armchair Graphene Nanoribbon

    K. Sawada, F. Ishii, and M. Saito, J. Phys. Soc. Jpn. 80, 044712 (5 pages) (2011).

  53. Ab initio molecular dynamics of Al irradiation-induced processes during Al2O3 growth

    D. Music, F. Nahif, K. Sarakinos, N. Friederichsen, and J.M. Schneider, Appl. Phys. Lett. 98, 111908 (3 pages) (2011).

  54. Exchange functional by a range-separated exchange hole

    M. Toyoda and T. Ozaki, Phys. Rev. A 83, 032515 (7 pages) (2011).

  55. 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).

  56. 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).

  57. Calculated electronic structure of Pb1-xMnxTe (0 <= x < 11%): The role of L and Sigma valence band maxima

    A. Lusakowski, P. Boguslawski, and T. Radzynski, Phys. Rev. B 83, 115206 (7 pages) (2011).

  58. Energetic and magnetic properties of chitosan with embedded Co clusters

    P.L. Tereshchuk, Comp. Mat. Sci. 50, 991-997 (2011).

  59. Theoretical Studies on Interaction Between Methanol and Functionalized Single-Walled Carbon Nanotubes

    M.D. Ganji, M. Goodarzi, M. Nashtahosseini and A. Mommadi-nejad, Commun. Theor. Phys. 55, 365 (2011).

  60. Pressure-induced superconductivity in topological parent compound Bi2Te3

    J.L. Zhang, S.J. Zhang, H.M. Weng, W. Zhang, L.X. Yang, Q.Q. Liu, S.M. Feng, X.C. Wang, R.C. Yu, L.Z. Cao, L. Wang, W.G. Yang, H.Z. Liu, W.Y. Zhao, S.C. Zhang, X. Dai, Z. Fang, and C.Q. Jin, Pro. Natl. Acad. Sci. 108, 24-28 (2011).

  61. Two-Dimensional Intrinsic Ferromagnetism at Nitride-Boride Interfaces

    Y. Gohda and S. Tsuneyuki, Phys. Rev. Lett. 106, 047201 (4 pages) (2011).

  62. Influence of chemical composition and magnetic effects on the elastic properties of fcc Fe-Mn alloys

    T. Gebhardt, D. Music, M. Ekholm, I.A. Abrikosov, J. von Appen, R. Dronskowski, D. Wagner, J. Mayer, and J.M. Schneider, Acta Materialia 59, 1493-1501 (2011).

  63. Interfacial structure of V2AlC thin films deposited on -sapphire

    D.P. Sigumonrong, J. Zhang, Y. Zhou, D. Music, J. Emmerlich, J. Mayer, and J.M. Schneider, Scripta Materialia 64, 347-350 (2011).

  64. 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).

  65. Magnetism in graphene nanoribbons on Ni(111): First-principles density functional study

    K. Sawada, F. Ishii, and M. Saito, Phys. Rev. B 82, 245426 (5 pages) (2010).

  66. Tunable charge donation and spin polarization of metal adsorbates on graphene using an applied electric field

    J.-H. Parq, J. Yu, Y.-K. Kwon, and G. Kim, Phys. Rev. B 82, 193406 (4 pages) (2010).

  67. Phase diagram of LaVO3 under epitaxial strain: Implications for thin films grown on SrTiO3 and LaAlO3 substrates

    H. Weng and K. Terakura, Phys. Rev. B 82, 115105 (11 pages) (2010).

  68. Influence of 3d transition metals (Fe, Co) on the structural, electrical and magnetic properties of C60 nano-cage

    M.B. Javan, N. Tajabor, M. Behdani, and M.R. Rokn-Abadi, Physica B: Cond. Mat. 405, 4937-4942 (2010).

  69. Influence of surface plasmon resonance on the emission intermittency of photoluminescence from gold nano-sea-urchins

    Y.H. Su, S.-L. Tu, S.-Wen Tseng, Y.-C. Chang, S.-H Chang, and W.-M. Zhang, Nanoscale 2, 2639-2646 (2010).

  70. Electronic Structure of Anthocyanidins Adsorbed on Buckminsterfullerene: First Principles Studies

    Y.H. Su, Y.-K. Wu, and Y.-C. Hsue, Journal of the Chinese Chemical Society 57, 1212-1216 (2010).

  71. Quantum Mechanically Guided Design of Transition Metal Alloyed RuO2 Nanorods

    D. Music, F.H.-U. Basse, and J.M. Schneider, Crystal Growth and Design 10, 4531 (6 pages) (2010).

  72. 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).

  73. Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson-Crick DNA base pairs

    M.K. Shukla, M. Dubey, E. Zakar, R. Namburu, and J. Leszczynski, Chem. Phys. Lett. 496, 128-132 (2010).

  74. Electronic structure of double perovskite A(2)FeReO(6) (A = Ba and Ca): interplay between spin-orbit interaction, electron correlation, and lattice distortion

    B.C. Jeon, C.H. Kim, S.J. Moon, W.S. Choi, H. Jeong, Y.S. Lee, J. Yu, C.J. Won, J.H. Jung, N.Hur, and T.W. Noh, J. Phys.: Condens. Matter 22, 345602 (3 pages) (2010).

  75. Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study

    G. Kim, J. Bernholc, and Y.-K. Kwon, Appl. Phys. Lett. 97, 063113 (3 pages) (2010).

  76. Spin Controlling in Narrow Zigzag Silicon Carbon Nanoribbons by Carrier Doping

    P. Lou and J.Y. Lee, J. Phys. Chem. C 114, 10947-10951 (2010).

  77. Magnetic anisotropy of R2Fe14B (R=Nd, Gd, Y): Density functional calculation by using the linear combination of pseudo-atomic-orbital method

    I. Kitagawa and Y. Asari, Phys. Rev. B 81, 214408 (7 pages) (2010).

  78. Robust Dirac point in honeycomb-structure nanoribbons with zigzag edges

    B. Xu, J. Yin, H. Weng, Y. Xia, X. Wan, and Z. Liu, Phys. Rev. B 81, 205419 (5 pages) (2010).

  79. 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).

  80. LIBERI: Library for numerical evaluation of electron-repulsion integrals

    M. Toyoda and T. Ozaki, Comp. Phys. Commun. 181, 1455-1463 (2010).

  81. 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).

  82. Experimental and computational study on the effect of yttrium on the phase stability of sputtered CrAlYN hard coatings

    F. Rovere, D. Music, J.M. Schneider, and P.H. Mayrhofer, Acta Materialia 58, 2708 (8 pages) (2010).

  83. 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).

  84. The electronic structure of epitaxially stabilized 5d perovskite Ca1-xSrxIrO3 (x = 0, 0.5, and 1) thin films: the role of strong spin-orbit coupling

    S.Y. Jang, H. Kim, S.J. Moon, W.S. Choi, B.C. Jeon, J. Yu, and T.W. Noh, J. Phys.: Condens. Matter 22, 485602 (2010).

  85. First-principles study of ultrathin (2x2) Gd nanowires encapsulated in carbon nanotubes

    J.-H. Parq, J. Yu, and G. Kim, J. Chem. Phys. 132, 054701 (2010).

  86. 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).

  87. Fast spherical Bessel transform via fast Fourier transform and recurrence formula

    M. Toyoda and T. Ozaki, Comp. Phys. Comm. 181, 277 (6 pages) (2010).

  88. Change in surface states of Ag(111) thin films upon adsorption of a monolayer of PTCDA organic molecules

    N.L. Zaitsev, I.A. Nechaev and E.V. Chulkov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS 110, 114-120 (2010).

  89. Two-Dimensional Confinement of 3d1 Electrons in LaTiO3/LaAlO3 Multilayers

    S.S. A. Seo, M.J. Han, G.W.J. Hassink, W.S. Choi, S.J. Moon, J.S. Kim, T. Susaki, Y.S. Lee, J. Yu, C. Bernhard, H.Y. Hwang, G. Rijnders, D.H.A. Blank, B. Keimer, and T.W. Noh, Phys. Rev. Lett. 104, 036401 (4 pages) (2010).

  90. Gd@C82: Origin of the Antiferromagnetic Coupling between Endohedral Gd and the Free Spin on the Carbon Cage

    A. Sebetci and M. Richter, J. Phys. Chem. C 114, 15 (5 pages) (2010).

  91. Electrical Control of Magnetization in Narrow Zigzag Silicon Carbon Nanoribbons

    P. Lou and J.Y. Lee, J. Phys. Chem. C 113, 21213 (5 pages) (2009).

  92. 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).

  93. Structure and magnetism of small Gd and Fe nanoclusters: LDA plus U calculations

    G. Kim, Y. Park, M.J. Han, J. Yu, C. Heo, and Y.H. Lee, Solid State Comm. 149, 2058 (3 pages) (2009).

  94. Transport properties of antidot superlattices of graphene nanoribbons

    L. Rosales, M. Pacheco, Z. Barticevic, A. Leon, A. Latge, and P. A. Orellana, Phys. Rev. B 80, 073402 (4 pages) (2009).

  95. Temperature dependence of the electronic structure of the Jeff=1/2 Mott insulator Sr2IrO4 studied by optical spectroscopy

    S.J. Moon, H. Jin, W.S. Choi, J.S. Lee, S.S.A. Seo, J. Yu, G. Cao, T.W. Noh, and Y.S. Lee, Phys. Rev. B 80, 195110 (5 pages) (2009).

  96. 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).

  97. 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).

  98. Graphene nanoribbon array in a cellular automata architecture for propagation of binary information

    A. Leon, Z. Barticevic, and M. Pacheco, Appl. Phys. Lett. 94, 173111 (3 pages) (2009).

  99. Competition between structural distortion and magnetic moment formation in fullerene C20

    M. J. Han, G. Kim, J.-I. Lee, and J. Yu, J. Chem. Phys. 130, 184107 (2009).

  100. Band Structures of Narrow Zigzag Silicon Carbon Nanoribbons

    P. Lou and J.Y. Lee, J. Phys. Chem. C 113, 12637 (4 pages) (2009).

  101. Frustrated magnetic interactions, giant magneto-elastic coupling, and magnetic phonons in iron-pnictides

    T. Yildirim, Physica C 469, 425 (17 pages) (2009).

  102. 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).

  103. 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).

  104. Localized electronic states induced by defects and possible origin of ferroelectricity in strontium titanate thin films

    Y. S. Kim, J. Kim, S. J. Moon, W. S. Choi, Y. J. Chang, J.-G. Yoon, J. Yu, J.-S. Chung, and T. W. Noh, Appl. Phys. Lett. 94, 202906 (3 pages) (2009).

  105. Calculation of electronic structures and magnetic moments of Nd2Fe14B and Dy2Fe14B by using linear-combination-of-pseudo-atomic-orbital method

    I. Kitagawa, J. Appl. Phys. 105, 07E502 (3 pages) (2009).

  106. Equilibrium structure of delta-Bi2O3 from first principles

    D. Music, S. Konstantinidis, and J. M. Schneider, J. Phys.: Condens. Matter 21, 175403 (7 pages) (2009).

  107. Carrier-induced noncollinear magnetism in perovskite manganites by first-principles calculations

    K. Sawada and F. Ishii, J. Phys.: Condens. Matter 21, 064246 (4 pages) (2009).

  108. Reduction-Controlled Viologen in Bisolvent as an Environmentally Stable n-Type Dopant for Carbon Nanotubes

    S.M. Kim, J.H. Jang, K.K. Kim, H.K. Park, J.J. Bae, W.J. Yu, Il Ha Lee, G. Kim, D.D. Loc, U.J. Kim, E.-H. Lee, H.-J. Shin, J.-Y. Choi, and Y.H. Lee, J. Am. Chem. Soc. 131, 327 (5 pages) (2009).

  109. Phase Control of Graphene Nanoribbon by Carrier Doping: Appearance of Noncollinear Magnetism

    K. Sawada, F. Ishii, M. Saito, S. Okada, and T. Kawai, Nano Lett. 9, 269 (4 pages) (2009).

  110. Relativistic Effect on the Bistability of Bi {012} Nanofilms

    H. Kotaka, F. Ishii, M. Saito, K. Sawada1, Y. Uramoto, T. Nagao, and S. Yaginuma, e-Journal of Surface Science and Nanotechnology 7, 13 (4 pages) (2009).

  111. Adsorption and dissociation of hydrogen molecules on a Pt atom on defective carbon nanotubes

    Y. Park, G. Kim, and Y.H. Lee, Appl. Phys. Lett. 92, 083108 (3 pages) (2008).

  112. A systematic study of influence of ligand substitutions on the electronic structure and magnetic properties of Mn4 single-molecule magnets

    N.A. Tuan, S. Katayama, and D.H. Chi, Phys. Chem. Chem. Phys. 11, 717 (13 pages) (2008).

  113. Breakdown of half-metallic ferromagnetism in zinc-blende II-V compounds: First-principles calculations

    Y. Li and J. Yu, Phys. Rev. B 78, 165203 (5 pages) (2008).

  114. Novel Jeff=1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4

    B. J. Kim, H. Jin, S. J. Moon, J.-Y. Kim, B.-G. Park, C. S. Leem, J. Yu, T. W. Noh, C. Kim, S.-J. Oh, J.-H. Park, V. Durairaj, G. Cao, and E. Rotenberg, Phys. Rev. Lett. 101, 076402 (4 pages) (2008).

  115. Hydrogen storage using functionalized saturated hydrocarbons

    M. C. Nguyen, H. Lee, and J. Ihm, Solid State Comm. 147, 419-422 (2008).

  116. Electronic Structure and Insulating Nature of the (LaTiO3)2/(LaAlO3)2 Superlattice

    M. J. Han and J. Yu, J. Kor. Phys. Soc. 53, 1074-1078 (2008).

  117. Band-Gap Tuning in Magnetic Graphene Nanoribbons

    K. Sawada, F. Ishii, and M. Saito, Appl. Phys. Express 1, 064004 (2008).

  118. 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).

  119. The effect of iron addition on the spin polarization and magnetic properties of Co2CrGa Heusler alloy

    T.M. Nakatani, Z. Gercsi, A. Rajanikanth, Y.K. Takahashi, and K Hono, J. Phys. D: Appl. Phys. 41 225002 (6 pages) (2008).

  120. Modification of the electronic structure in a carbon nanotube with the charge dopant encapsulation

    W. I. Choi, J. Ihm, and G. Kim, Appl. Phys. Lett. 92, 193110 (2008).

  121. 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).

  122. Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics

    D. Music and J. M. Schneider, J. Phys.: Condens. Matter 20, 195203 (2008).

  123. Selective Oxidation on Metallic Carbon Nanotubes by Halogen Oxoanions

    S.-Mi Yoon, S. J. Kim, H.-Jin Shin, A. Benayad, S. J. Choi, K. K. Kim, S. M. Kim, Y. J. Park, G. Kim, J.-Y. Choi, and Y. H. Lee, J. Am. Chem. Soc. 130, 2610 (2008).

  124. 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).

  125. Electronic structures of hexagonal RMnO3 (R=Gd, Tb, Dy, and Ho) thin films: Optical spectroscopy and first-principles calculations

    W. Choi, D. Kim, S. A. Seo, S. Moon, D. Lee, J. Lee, H. Lee, D. Cho, Y. Lee, P. Murugavel, J. Yu, and T. Noh, Phys. Rev. B 77, 045137 (2008).

  126. Transport properties of iron porphyrin molecule sandwiched between Au surfaces

    H. Kondo, H. Kino, J. Nara, T. Ohno, Appl. Sur. Science 254 7985 (4 pages) (2008).

  127. Effects of carbon supports on Pt nano-cluster catalyst

    N.T. Cuong, A. Fujiwara, T. Mitani, D.H. Chi, Comp. Mat. Science 44, 163 (4 pages) (2008).

  128. Electronic properties of nanoribbon junctions

    A. Leon, Z. Barticevic, and M. Pacheco, Microelectronics Journal 39 1239, (3 pages) (2008).

  129. Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets

    M. Gusso, J. Chem. Phys. 128, 044102 (2008).

  130. Effects of end group functionalization and level alignment on electron transport in molecular devices

    G. Kim, S. Wang, W. Lu, M. B. Nardelli, and J. Bernholc, J. Chem. Phys. 128, 024708 (2008).

  131. Effect of Impurity on Electronic Properties of Carbon Nanotubes

    S. Jalilia, M. Jafarib, and J. Habibianb, J. Iran. Chem. Soc. 5, 641 (5 pages) (2008).

  132. Performance Estimation of Graphene Field-Effect Transistors Using Semiclassical Monte Carlo Simulation

    N. Harada, M. Ohfuti, and Y. Awano, Appl. Phys. Express 1, 024002 (2008).

  133. Theoretical analysis of magnetic coupling in sandwich clusters V_n(C6H6)_{n+1}

    H. Weng, T. Ozaki, and K. Terakura, J. Phys. Soc. Jap. 77, 014301 (2008).

  134. Cesium-Filled Single Wall Carbon Nanotubes as Conducting Nanowires: Scanning Tunneling Spectroscopy Study

    S. H. Kim, W. I. Choi, G. Kim, Y. J. Song, G.-H. Jeong, R. Hatakeyama, J. Ihm, and Y. Kuk, Phys. Rev. Lett. 99, 256407 (2007).

  135. Effect of Cr substitution for Fe on the spin polarization of Co_2Cr_xFe_{1-x}Si Heusler alloys

    S. V. Karthik, A. Rajanikanth, T. M. Nakatani, Z. Gercsi, Y. K. Takahashi, T. Furubayashi, K. Inomata, and K. Hono, J. Appl. Phys. 102, 043903 (2007).

  136. Structure, magnetic property, and spin polarization of Co_2FeAl_xSi_{1-x} Heusler alloys

    T. M. Nakatani, A. Rajanikanth, Z. Gercsi, Y. K. Takahashi, K. Inomata, and K. Hono J. Appl. Phys. 102, 033916 (2007).

  137. Ab initio predictions for the effect of disorder and quarternary alloying on the half-metallic properties of selected Co2Fe-based Heusler alloys

    Z. Gercsi and K. Hono, J. Phys.: Condens. Matter 19, 326216 (2007).

  138. Quantum confinement induced strain in quantum dots

    X. Zhang, P. Sharma, and H. T. Johnson, Phys. Rev. B 75, 155319 (2007).

  139. Single-Layer Model of the Hexagonal Boron Nitride Nanomesh on the Rh(111) Surface

    R. Laskowski, P. Blaha, T. Gallauner, and K. Schwarz, Phys. Rev. Lett. 98, 106802 (2007).

  140. Superlattices consisting of "lines" of adsorbed hydrogen atom pairs on graphene

    L. A. Chernozatonski, P. B. Sorokin, E. E. Belova, J. Bruning and A. S. Fedorov, JETP Lett. 85, 77 (2007).

  141. Magnetic ordering and exchange interactions in multiferroic GaFeO3

    M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 75, 060404(R) (2007).

  142. Continued fraction representation of the Fermi-Dirac function for large-scale electronic structure calculations

    T. Ozaki, Phys. Rev. B 75, 035123 (2007).

  143. 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).

  144. O(N) Krylov subspace method for large scale ab initio electronic structure calculations

    T. Ozaki, Phys. Rev. B 74, 245101 (2006).

  145. Structural and electronic properties of Ptn (n = 3, 7, 13) clusters on metallic single wall carbon nanotube

    N. T. Cuong, D. H. Chi, Y.-T. Kim, and T. Mitani, phys. stat. sol. (b) 243, 3472 (2006).

  146. Metal-semiconductor (semimetal) superlattices on a graphite sheet with vacancies

    L. A. Chernozatonskii, P. B. Sorokin, E. E. Belova, J. Bruning, A. S. Fedorov, JETP Lett. 84, 115 (2006).

  147. First-principles calculations of quantum transport in a single molecule

    N. Kobayashi, T. Ozaki, K. Tagami, M. Tsukada, and K. Hirose, Jap. J. App. Phys. 45, 2151 (2006).

  148. Synthesis, characterization, and self-assembly of pencil-shaped CoO nanorods

    K. An, N. Lee, J. Park, S. C. Kim, Y. Hwang, J.-G. Park, J.-Y. Kim, J.-H. Park, M. J. Han, J. Yu, and T. Hyeon, J. Am. Chem. Soc. 128, 9753 (2006).

  149. Electronic structure and magnetic properties of wurtzite CoO

    M. J. Han and J. Yu, J. Kor. Phys. Soc. 48, 1496 (2006).

  150. 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).

  151. 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).

  152. Effect of alkali-metal adsorption on the conductance of a molecular device

    W. T. Geng, H. Kondo, J. Nara, and T. Ohno, Phys. Rev. B 72, 125421 (2005).

  153. Efficient projector expansion for the ab initio LCAO method

    T. Ozaki and H. Kino, Phys. Rev. B 72, 045121 (2005).

  154. First-principles calculations of contact effect on quantum transport in carbon nanotubes

    N. Kobayashi, T. Ozaki, and K. Hirose, Physica E 29, 551 (2005).

  155. Electronic structure and magnetic properties of small manganese oxide clusters

    M. J. Han, T. Ozaki, and J. Yu, J. Chem. Phys. 123, 34306 (2005).

  156. Electronic structure, magnetic interactions, and the role of ligands in Mn_n (n = 4,12) single-molecule magnets

    M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 70, 184421 (2004).

  157. Variationally optimized basis orbitals for biological molecules

    T. Ozaki and H. Kino, J. Chem. Phys. 121, 10879 (2004).

  158. Numerical atomic basis orbitals from H to Kr

    T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).

  159. Variationally optimized atomic orbitals for large-scale electronic structures

    T. Ozaki, Phys. Rev. B. 67, 155108 (2003).

  160. Convergent recursive O(N) method for ab initio tight-binding calculations

    T. Ozaki, Phys. Rev. B. 64, 195126 (2001).

  161. Efficient recursion method for inverting an overlap matrix

    T. Ozaki, Phys. Rev. B. 64, 195110 (2001).

  162. Block bond-order potential as a convergent moments-based method

    T. Ozaki, M. Aoki, and D.G. Pettifor, Phys. Rev. B. 61, 7972 (2000).

  163. Bond-order potential based on the Lanczos basis

    T. Ozaki, Phys. Rev. B. 59, 16061 (1999).

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