Publications

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

1. 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).

2. 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).

3. 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).

4. 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).

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

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

6. 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).

7. 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).

8. 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).

9. 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).

10. 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).

11. 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).

12. Anisotropic exchange interactions of spin-orbit-integrated states in Sr2IrO4

    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).

13. 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).

14. 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).

15. 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).

16. 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).

17. Band Structures of Narrow Zigzag Silicon Carbon Nanoribbons

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

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

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

19. 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).

20. 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).

21. 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).

22. 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).

23. 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).

24. 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).

25. 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).

26. 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).

27. 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).

28. 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).

29. 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).

30. 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).

31. 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).

32. Hydrogen storage using functionalized saturated hydrocarbons

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

33. 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).

34. Band-Gap Tuning in Magnetic Graphene Nanoribbons

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

35. 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).

36. 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).

37. 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).

38. 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).

39. 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).

40. 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).

41. 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).

42. 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).

43. 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).

44. 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).

45. Electronic properties of nanoribbon junctions

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

46. 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).

47. 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).

48. 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).

49. 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).

50. 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).

51. 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).

52. 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).

53. 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).

54. 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).

55. Quantum confinement induced strain in quantum dots

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

56. 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).

57. 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).

58. Magnetic ordering and exchange interactions in multiferroic GaFeO3

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

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

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

60. 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).

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

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

62. 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).

63. 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).

64. 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).

65. 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).

66. Electronic structure and magnetic properties of wurtzite CoO

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

67. 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).

68. 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).

69. 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).

70. Efficient projector expansion for the ab initio LCAO method

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

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

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

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

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

73. 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).

74. Variationally optimized basis orbitals for biological molecules

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

75. Numerical atomic basis orbitals from H to Kr

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

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

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

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

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

78. Efficient recursion method for inverting an overlap matrix

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

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

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

80. Bond-order potential based on the Lanczos basis

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