FPS Output

output

Output List

2008

  1. T. Otsuka, T. Miyazaki, T. Ohno, D. R. Bowler and M. J. Gillan: Accuracy of Order-N DFT calculations on DNA systems using CONQUEST, J. Phys.: Condens. Matter 20, 294201-1-10(2008).
  2. A. S. Torralba, M. Todorovic, V. Brazdova, R. Choudhury, T. Miyazaki, M. J. Gillan and D. R. Bowler: Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST, J. Phys.: Condens. Matter 20, 294206-1-8 (2008).
  3. T. Miyazaki, D. R. Bowler, M. J. Gillan and T. Ohno: The energetics of hut-cluster self-assembly in Ge/Si(001) from linear-scaling DFT calculations, J. Phys. Soc. Jpn. 77 , 123706-1-4 (2008).
  4. T. Miyazaki and T. Otsuka: Large-scale DFT Calculations on DNA Systems, Kotai Butsuri 43, 849-858 (2008). (in Japanese)
  5. K. Boukheddaden, M. Nishino, and S. Miyashita: Molecular Dynamics and Transfer Integral Investigations of an Elastic Anharmonic Model for Phonon-Induced Spin Crossover, Phys. Rev. Lett. 100, 177206-(1-4) (2008).
  6. Y. Konishi, H. Tokoro, M. Nishino, and S. Miyashita: Monte Carlo simulation of pressure-induced phase transitions in spin-crossover materials, Phys. Rev. Lett. 100, 067206-(1-4) (2008).
  7. S. Miyashita, Y. Konishi, M. Nishino, H. Tokoro, and P. A. Rikvold: Realization of the mean-field universality class in spin-crossover materials, Phys. Rev. B. 77, 014105-(1-12) (2008) .
  8. J. Nara, H. Kajiyama, T. Hashizume, Y. Suwa, S. Heike, S. Matsuura, T. Hitosugi, and T. Ohno: Formation mechanism of one-dimensional Si island on H/Si(001) surface, Phys. Rev. Lett. 100, 026102 (2008).
  9. H. Kondo, J. Nara, H. Kino, and T. Ohno: Dependence of the Conduction of a Single Biphenyl Dithiol Molecule on the Dihedral Angle between the Phenyl Rings and its Application to a Nano-rectifier, J. Chem. Phys. 128, 064701 (2008).
  10. N. Takahashi, Y. Nakamura, J. Nara, Y. Tateyama, T. Uda, and T. Ohno: Theoretical study of the initial oxidation processes on the Si(001) surface, Surf. Sci. 602, 768 (2008).
  11. W.T. Geng, M. Oda, J. Nara, H. Kondo, and T. Ohno: Electron Transport in a pai-Stacking Molecular Chain, J. Phys. Chem. B 112, 2795 (2008).
  12. A. Ohtake, J. Nara, T. Yasuda, and N. Miyata: Ge-induced (1 x 2) surface reconstruction on GaAs(001): A precursor to As segregation, Phys. Rev. B 77, 195309 (2008).
  13. H. Kondo, J. Nara, H. Kino, and T. Ohno: End-Group Dependence of Transport Properties for Biphenyl Based Molecular Junction System, Jpn J. Appl. Phys. 47, 4792 (2008).
  14. Y. Fujikawa, S. Kuwano, K. S. Nakayama, T. Nagao, J. T. Sadowski, R. Z. Bahktizin, T. Sakurai, Y. Asari, J, Nara, and T. Ohno: Fluorine diffusion assisted by diffusing silicon on the Si(111)-(7x7) surface, J. Chem. Phys. 129, 234710 (2008).
  15. H. Kondo, H. Kino, J. Nara, and T. Ohno: Transport Properties of Iron-porphyrine Molecule Sandwiched between Au surfaces, Appl. Surf. Sci. 254, 7985 (2008).
  16. S. Arulmozhiraja and T. Ohno: CCSD Calculations on C14, C18, and C22 Carbon Clusters, J. Chem. Phys. 128, 114301-1/114301-9 (2008).
  17. S. Arulmozhiraja and T. Ohno: Attractive Tetraceno[2,3-b]thiophene Derivatives for organic Transistor Applications: A Theoretical Analysis, J. Phys. Chem. C 112, 16561-16567 (2008).
  18. Y. Takagi, T. Uda, and T. Ohno: Carbon Nanotube Motors Driven by Carbon Nanotube, J. Chem. Phys. 128, 194704-1/194704-7 (2008).
  19. Y. Takeda, H. Momida, M. Ohnuma, T. Ohno, and N. Kishimoto: Wavelength dispersion of nonlinear dielectric function of Cu nanoparticle materials, Optics Express 16, 7471-7480 (2008).

2007

  1. H. Koga and T. Ohno: Growth of noble metal nanostructures on the Bi nanoline surface: A first-principles study, Mater. Sci. Eng. B 140, 160 (2007).
  2. H. Koga and T. Ohno: First-principles study of the stability of atomic Ag lines epitaxial to self-assembled Bi nanolines, J. Phys. Condens. Matter 19, 266213 (2007).
  3. H. Koga and T. Ohno: First-principles study of the geometry of Ag nanowires growing on a self-assembled Bi nanoline, J. Phys. Condens. Matter 19, 365225 (2007).
  4. H. Koga and T. Ohno: Misoriented Bi dimers blocking Ag nanowire growth along the Bi nanoline: A first-principles study, J. Phys. Condens. Matter 19, 396004 (2007).
  5. H. Momida, T. Hamada, Y. Takagi, T. Yamamoto, T. Uda, and T. Ohno: Dielectric Constants of Amorphous Hafnium Aluminates: First-Principles Study, Phys. Rev. B 75, 195105 (2007).
  6. H. Momida, T. Hamada, and T. Ohno: First-Principles Study of Dielectric Properties of Amorphous High-k Materials, Jpn. J. Appl. Phys. 46, 3255 (2007).
  7. M. Nishino, K. Boukheddaden, Y. Konishi, and S. Miyashita: Simple Two-Dimensional Model for the Elastic Origin of Cooperativity among Spin States of Spin-Crossover Complexes, Phys. Rev. Lett. 98, 247203-(1-4) (2007).
  8. M. Nishino, K. Boukheddaden, S. Miyashita, and F. Varret: Magnetic ordering induced by clustering of high-spin molecules in relaxation from photoinduced magnetic state in Prussian Blue Analogs, the Journal of Magnetism and Magnetic Materials 310, 1455-1457 (2007).
  9. K. Boukheddaden, S. Miyashita, and M. Nishino: Elastic interaction among transition metals in one-dimensional spin-crossover solids, Phys. Rev. B 75, 094112-(1-10) (2007).
  10. M. J. Gillan, D. R. Bowler, A. S. Torralba and T. Miyazaki: Order-N first-principles calculations with the Conquest code, Comp. Phys. Comm. 177, p14-18 (2007).
  11. T. Miyazaki, D. R. Bowler, R. Choudhury and M. J. Gillan: Density functional calculations of Ge(105): local basis sets and O(N) methods, Phys. Rev. B 76, 115327-1-11 (2007).
  12. D. R. Bowler, A. S. Torralba, T. Miyazaki, T. Ohno and M. J. Gillan: Linear scaling DFT calculations with the CONQUEST code, Psi-k Newsletter 81, p.55-68 (2007).
  13. Y. Tateyama, J. Blumberger, T. Ohno, and M. Sprik, “Free energy calculation of water addition coupled to reduction of aqueous RuO4-“, J. Chem. Phys. 126, 204506 (2007).
  14. M. Itoh and T. Ohno: Probing the Sub-Monolayer Morphology Change in Epitaxial Growth: A Simulation Study, Appl. Phys. Lett. 90, 073111-1-3 (2007).
  15. H. Aizawa, Y. Morikawa, S. Tsuneyuki, K. Fukutani, and T. Ohno: Origin of Strange Vibrational Spectra of NO on Pt(111) Surface, e-J. Surf. Sci. Nanotech. Vol. 5, 122-125 (2007).
  16. Y. Nakamura, N. Takahashi, M. Okamoto, T. Uda, and T. Ohno: Link Molecule Method for Quantum Mechnical/Molecular Mechnical Hybrid Simulations, J. Comp. Phys. 225, 1985-1993 (2007).
  17. T. Ohno, T. Yamamoto, T. Yamasaki, T. Kokubo, Y. Sakaguchi, D. Fukata, A. Azami, T. Uda, M. Usami, and J. Koga: First-Principles Calculations of Large-Scale Semiconductor Systems on the Earth Simulator, Proceedings of SC07 Conference (Reno, Nevada, November 10-16, 2007), CD-ROM (2007).

2006

  1. H. Momida, T. Hamada, Y. Takagi, T. Yamamoto, T. Uda, and T. Ohno: Theoretical Study on Dielectric Response of Amorphous Alumina , Phys. Rev. B 73, 054108 (2006).
  2. H. Momida, T. Hamada, T. Yamamoto, T. Uda, N. Umezawa, T. Chikyow, K. Shiraishi, and T. Ohno : Effects of Nitrogen Atom Doping on Dielectric Constants of Hf-based Gate Oxides , Appl. Phys. Lett. 88, 112903 (2006).
  3. H. Koga and T. Ohno: First-principles study of Ag adsorption on the H-passivated Si(001) surface with Bi nanolines, Phys. Rev. B 74, 125405 (2006).
  4. D. R. Bowler, R. Choudhury, M. J. Gillan, and T. Miyazaki: Recent progress with large-scale ab initio calculations: the CONQUEST code, phys. stat. sol. (b), 243, p989-1000 (2006).
  5. T. Miyazaki and H. Kino: First-principles study of the pressure effects on beta’-(BEDT-TTF)2AuCl2 , Phys. Rev. B　73, 035107 (2006).
  6. H. Kino, H. Kontani, and T. Miyazaki: Theoretical Study of the Phase Diagram of beta‘-(BEDT-TTF)2AuCl2 at Hydrostatic Pressure , J. Phys. Soc. Jpn. 75, 104702 (2006).
  7. H. Kino and T. Miyazaki: First-Principles Study of Electronic Structure in alpha_-(BEDT-TTF)2I3 at Ambient Pressure and with Uniaxial Strain , J. Phys. Soc. Jpn. 75, 034704 (2006).
  8. S. Higai, J. Nara, and T. Ohno: Theoretical study on adsorption of thiophenethiolate molecule on Au(111) surface, Surf Sci. 600, 685(2006).
  9. H. Kondo, H. Kino, J. Nara, T. Ozaki, and T. Ohno : Contact-structure dependence of transport properties of a single organic molecule between Au electrodes, Phys. Rev. B 73, 235323(2006).
  10. M. Nishino, K. Boukheddaden, S. Miyashita, and F. Varret : Clustering of high-spin molecules in spin-crossover systems and magnetic ordering in the process of thermal dilution of a photoinduced magnetic ordered state, Phys. Rev. B 74, 214416 (2006).
  11. M. Nishino, K. Boukheddaden, S. Miyashita, and F. Varret :Dynamical properties of photoinduced magnetism and spin-crossover phenomena in Prussian Blue Analogs ---photoinduced thermal hysteresis of magnetization--- , Solid State Phenomena 112, 73 (2006).
  12. Y. Konishi, H. Tokoro, M. Nishino, and S. Miyashita: Magnetic Properties and Metastable States in Spin-Crossover Transition of Co-Fe Prussian Blue Analogues , J. Phys. Soc. Japan 75, 11460 (2006).
  13. Y. Tateyama, N. Oyama, T. Ohno, and Y. Miyamoto : Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene , J.Chem. Phys. 124, 124507 (2006).
  14. M. Oda and T. Nakayama : Charge Injection from Si substrate into Amino Acids, Jpn. J. Appl. Phys,45, 8939-8942, (2006).
  15. Y. Asari, J. Nara, and T. Ohno : First-principles study of Chlorine diffusion on Si(111) surfaces, submitted.
  16. Y. Nakamura, N. Takahashi, T. Uda, and T.Ohno : Multiregional hybrid method and its application: Formation of an atomic protrusion at an atomic force microscope tip apex, Phys. Rev. Lett. 97, 086103/1-086103/4 (2006).

2005

  1. H. Kajiyama, Y. Suwa, S. Hiraie, M. Fujimori, J. Nara, T. Ohno, S. Matsuura, T. Hitosugi, and T.Hashizume: Room-Temperature Adsorption of Si Atoms on H-Terminated Si(100)-2x1 Surface, J. Phys. Soc. Jpn. 74, 398-392 (2005).
  2. N. Takahashi, J. Nara, T. Uda, Y. Nakamura, Y. Tateyama, and T. Ohno: Theoretical Study on Hydrogen Reaction Processes on H/Si(001) Surface, Appl. Surf. Sci. 244, 190-194 (2005).
  3. J. Nara, W.T. Geng, H. Kino, N. Kobayashi, and T. Ohno: Theoretical Study on Electron Transport Properties of an Organic Molecule, Materials Science.23, 383-387 (2005).
  4. W.T. Geng,H. Kondo, J. Nara, and T. Ohno: Effect of Alkali-Metal Adsorption on the Conductance of a Molecular Device, Phys.Rev. B 72, 125421 (2005).
  5. H. Kondo, H. Kino, and T. Ohno: Transport Properties of Carbon Nanotubes Encapsulating C60 and Related Materials, Phys. Rev. B 71, 115413-1-8 (2005).
  6. Y. Asari, J. Nara, N. Kobayashi, and T. Ohno: Potential Drops and Pai Channels Effects in Transport Properties of Al Nanowires at Finite Biases, Jpn. J. Appl. Phys. 44, 6317 (2005).
  7. Y. Asari, J. Nara, N. Kobayashi, and T. Ohno: Effects of Crystalline Electrodes in Transport Properties of Al Monatomic Nanowire at Finite Biases, Phys.Rev. B 72, 035459 (2005).
  8. Y. Fujimoto, Y. Asari, H. Kondo, J. Nara, and T. Ohno: First-Principles Study of Transport Properties of Al Wires: Comparison between Crystalline and Jellium Electrodes, Phys. Rev. B. 72, 113407 (2005).
  9. Y. Fujimoto, K. Hirose, and T. Ohno: Calculations of Surface Electronic Structures by the Overbridging Boundary-Matching Method, Surf. Sci. 586, 74-82 (2005).
  10. T. Yamamoto, H. Momida, T. Hamada, T. Uda, T. Ohno: First-Principles Study of Dielectric Properties of Cerium Oxide, Thin Solid Films 486, 136-140 (2005).
  11. N. Umezawa, K. Shiraishi, T. Ohno, H. Watanabe, T. Chikow, K. Torii, K. Yamabe, K. Yamada, H. Kitajima, and T. Arikada: First Principles Studies on the Novel Intrinsic Effect of Nitrogen Atoms for Reduction in Gate Leakage Current through Hf-based High-k Dielectrics, Appl. Phys. Lett. 86, 143507 (2005).
  12. N. Umezawa, S. Tsuneyuki, T. Ohno, K. Shiraishi, and T. Chikow: A practical Treatment for the Three-Body Interactions in the Transcorrelated Variational Monte Carlo Method: Application to Atoms from Lithium to Neon, J. Chem. Phys. 122, 224101-1-9 (2005).
  13. Y. Takagi, T. Uda, and T. Ohno: A Theoretical Study for Mechanical Contact between Carbon Nanotubes, J. Chem. Phys. 122, 124709-1-6 (2005).
  14. T. Ozaki and H. Kino: Efficient projector expansion for the ab initio LCAO method, Phys. Rev. B 72, 045121 (2005).
  15. Y.Tateyama, J. Blumberger, M. Sprik, and I. Tavernelli: Density-functional molecular-dynamics　study of the redox reactions of two anionic, aqueous transition-metal complexes, J. Chem. Phys.122, 234505 (2005).
  16. J. Blumberger, Y. Tateyama, and M. Sprik: Ab initio molecular dynamics simulation of redox reactions in solution, Comp. Phys. Comm. vol. 169, p. 256-261 (2005).
  17. W. T. Geng, A. J. Freeman, G. B. Olson, Y. Tateyama, and T. Ohno: Hydrogen-Promoted Grain Boundary Embrittlement and Vacancy Activity in Metals: Insights from Ab initio Total Energy Calculations, Mater. Trans. 46, 756-760 (2005).
  18. M. Nishino, K. Boukheddaden, S. Miyashita, and F. Varret: Dynamical Aspects of Photoinduced Magnetism and Spin-Crossover phenomena in Prussian Blue Analogs, Phys. Rev. B 72, 064452-(1-7) (2005).
  19. M. Nishino, Y. Sugita, T. Yoda, and Y. Okamoto: Structures of a peptide fragment of β2-microglobulin studied by replica-exchange molecular dynamics simulations ---towards the understanding of the mechanism of amyloid formation---, FEBS Letters 579, 5425-5429 (2005).
  20. K. Boukheddaden, M. Nishino, S. Miyashita, and F. Varret: Unified Theoretical Description of the Thermodynamical Properties of Spin Crossover with Magnetic Interactions, Phys. Rev. B 72, 014467-(1-11) (2005).
  21. S. Miyashita, Y. Konishi, H. Tokoro, M. Nishino, K. Boukheddaden and F. Varret: Structures of Metastable States in Phase Transitions with a High-Spin Low-Spin Degree of Freedom, Progress of Theoretical Physics 114, 719-735 (2005).
  22. M. Nishino, K. Boukheddaden, S. Miyashita, and F. Varret: Relaxation dynamics of two-step spin-crossover, Polyhedron, 24, 2852-2856 (2005).
  23. M. Nishino, K. Boukheddaden, S. Miyashita, and F. Varret: Dynamical properties of photoinduced magnetism and spin-crossover phenomena in Prussian blue analogs, J. Phys. Conf. Ser. 21, 61-66 (2005).
  24. J. D. LEE and M. Nishino: Nonlinear time-resolved study of dynamics of a CO adsorbate on a metal: Time-evolving Fano resonance with electron-hole continuum, Phys. Rev. B 72, 195111-(1-5) (2005).
  25. H. Momida, T. Yamamoto, T. Hamada, Y. Takagi, T. Uda, and T. Ohno: First-Principles Study on Dielectric Response of Amorphous Al2O3, Trans. Mater. Res. Soc. Jpn. 30, 889-892 (2005).
  26. D.-H.Oh, T. Miyazaki and T. Ohno: First-principle Study of Aun Small Particles on MgO(001), Surface Science Vol.26, 604-610 (2005).

2004

  1. H. Kino, H. Kontani and T. Miyazaki: "Phase diagram of beta'-BEDT-TTF2ICl2 under high pressure based on the first-principles electronic structure" J.Phys.Soc.Jpn., 73(No.1), 25-28(2004).
  2. Y. Tateyama, T. Ohno: First-Principles Study on the Stability of Vacancy-Hydrogen complexes in alpha-iron, Hydrogen effects on material behavior and corrosion deformation interations, 117-126(2003.12)
  3. J. Nara, S. Higai, Y. Morikawa, and T. Ohno: DFT Investigation of Benzenethiol Adsorption on Au(111), Journal of Chemical Physics, 120(No.14), 6705-6711(2004)
  4. T. Ozaki and H. Kino: Numerical atomic basis orbitals from H to Kr, Physical Review B, 69, 195113(2004)
  5. S. Higai, J. Nara, T. Ohno: Tail Molecule Dependence of Thiolate Adsorption on Au(111) Surface: Theoretical Study, Journal of Chemical Physics, 121(No.2),970-972(2004)
  6. H. Koga, T. Miyazaki, S. Watanabe and T. Ohno: Migration-Enhanced Epitaxy of Cubic BN: An Ab Initio Study, Japanese Journal of Applied Physics Part 1-Regular Papers Short Notes & Review Papers, 43(No.7A), 4092-4100(2004)
  7. H. Kino, M. Tateno, M. Boero, J.A. Torres, T. Ohno, K. Terakura and H. Fukuyama: A Possible Origin of Carrier Doping into DNA, Journal of the Physical Society of Japan, 73(No.8), 2089-2092(2004)
  8. J. Nara, W.T. Geng, H. Kino, N. Kobayashi, T. Ohno: Theoretical investigation on electron transport through an organic molecule: Effect of the contact structure, Journal of Chemical Physics, 121(No.13), 6485-6492(2004)
  9. Tsuyoshi Miyazaki, David Bowler, Rathin Choudhury, Michael Gillan: Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals, Journal of Chemical Physics, Vol.121(No.13),6186-6194(2004)
  10. J. Nara, S. Higai, Y. Morikawa, and T. Ohno: Adsorption Structure of Benzenethiol on Au(111) Surface: First-Principles Study, Applied Surface Science, 237, 433-438(2004)
  11. N. Oyama and T. Ohno: Proposal of Selective Growth Technique Using Periodic Strain Field Caused by Misfit Dislocations, Japanese Journal of Applied Physics Part2-Letters, 43(No.11A),L1422-L1424(2004)
  12. W.T. Geng, J. Nara and T. Ohno: Adsorption of benzene thiolate on the (111) surface of M(M=Pt, Ag, Cu) and the conductance of M/benzene dithiolate /M molecular junctions: a first principles study, Thin Solid Films, 464-465, 379-383(2004)
  13. N. Oyama and T. Ohno: Migration Processes of the 30 degrees Partial Dislocation in Silicon, Phys. Rev. Lett., 43(No.19), 195502-195505(2004)
  14. H. Koga, T. Miyazaki, S. Watanabe and T. Ohno: Epitaxial growth of Cubic BN on Diamond: An Ab Initio Study, Japanese Journal of Applied Physics Part 1-Regular Papers Short Notes & Review Papers, 43(No.12), 7944-7946(2004)
  15. H. Kondo, H. Kino, and T. Ohno: Transport Properties of Carbon Nanotubes Encapsulating Fullerenes, Thin Solid Films, 464-465, 342-345(2004)
  16. M. Saito, T. Ohno, and T. Miyazaki: Magic Layer Thickness in Bi Ultrathin Films on Si(111) Surface, Appl. Surf. Sci.237, 80-85(2004)
  17. T. Nagao, J.T. Sadowski, M. Saitoh, S. Yaginuma, T. Kogure, Y. Fujikawa, T. Ohno, S. Hasegawa and T. Sakurai: Nanofilm Allotrope Phase and Orientation Conversion of Thin Bi Film on Si(111)-7x7, Phys. Rev. Lett. 93, 105501(2004)
  18. Minoru Takahashi, Yingxia Qi, Hitoshi Nitta, Nobutaka Nishikawa, and Takahisa Ohno: First-Principles Molecular Dynamics Simulation on Interatomic Interaction of Fe Crystal with Pb and Bi Atoms, Science and Technology of Advanced Materials 5, 673-676 (2004).
  19. T. Ozaki, H. Kino: Variationally optimized basis orbitals for biological molecules , Journal of Chemical Physics, 121(No.12), 10879-10888(2004)
  20. B. D. Yu, Young Jin Kim, Junjin Jeon, Hanchul Kim, H. W. Yeom, I. W. Lyo, Ki-jeong Kong, Y. Miyamoto, O. Sugino, and T. Ohno: Ab Initio Study of Incorporation of O2 Molecules into Si(001) Surfaces: Oxidation by Si Ejection, Phys. Rev. B. 70, 033307 (2004).
  21. M. Nishino, K. Sakai, M. Shiroishi and S. Miyashita: Quantum Monte Carlo study on commensurate-incommensurate transition in the spin-1/2 XXZ chain at finite temperatures, Journal of Physics A-Mathematical and General, 37, 5295-5303 (2004).
  22. W. T. Geng, J. Nara and T. Ohno: Impacts of metal electrode and molecule orientation on the conductance of a single molecule, Applied Physics Letters, 85(No.24), 5992-5994(2004).

2003

  1. S. Higai and T. Ohno: "Structures of nitrided Si(001) surfaces: first-principles theoretical study" Appl. Phys. Lett. 82, 4044-4046 (2003).
  2. T.Miyazaki and T.Ohno: "First-Principles Study of Pressure Eeffects on Molecular Solids (CH3)4X[M(dmit)2]2(X=N, P and M=Ni, Pd)" Phys. Rev. B68, 035116 (2003).
  3. Y. Tateyama and T. Ohno: "Atomic-Scale Effects of Hydrogen in Iron toward Hydrogen Embrittlement: Ab-Initio Study" ISIJ Int. 43, 573-578 (2003).
  4. Y. Tateyama and T. Ohno: "Stability and Clusterization of Hydrogen-Vacancy Complexes in Alpha-Fe: An Ab-Initio Study" Phys. Rev. B67, 174105 (2003).
  5. H. Kino, F. Aryasetiawan, I. Solovyev, T. Miyake, T. Ohno, and K. Terakura: "GW Study of Half-Metallic Electronic Structure of La0.7Sr0.3MnO3" Physica B: Condensed Matter 329-333, 858 (2003).
  6. J. Nara, H. Kino, N. Kobayashi, M. Tsukada, and T. Ohno: "Theoretical Investigation of Contact Effects in Conductance of Single Organic Molecule" Thin Solid Films 438-439, 221-224 (2003).
  7. T. Hashizume, H. Kajiyama, Y. Suwa, S. Hiraie, S. Matsuura, J. Nara, and T. Ohno: "Adsorption of Si Atom on H-Terminated Si(100)-2x1 Surface" Appl. Surf. Sci. 216, 15-18 (2003).
  8. T. Ohno: "Nano-Simulation System" Seisan-kenkyu（Monthly journal of the Institute of Industrial Science, University of Tokyo, 55(No.3), 261-264 (2003).
  9. T. Ohno: "First-Principles Study on the Hydrogen Termination of Si(001)" Journal of the Vacuum Society of Japan, 46(No.8), 593-599 (2003).
  10. Y. Tateyama: "Pressure-Induced Metallisation and Decomposition in Aromatic Monomolecular Crystals" Rev.High Press, Sci. Technol., 13(No.3), 236-243 ,(2003)(in Japanese).
  11. T. Miyazaki and H. Kino: "Atomic and electronic structures of the high-pressure superconductor beta'-(BEDT-TTF)2ICl2:A first-principles study of the pressure effects" Physical Review B68, 220511(R)1-4(2003).
  12. J. Nara: "Frontiers in thoretical study on quantum transport" Journal of the Surface Science Society of Japan, 24(No.12), 786(2003)(in Japanese).
  13. J.T. Sadowski, T. Nagao, M. Saito, A. Oreshkin, S. Yaginuma, S. Hasegawa, T. Ohno, and T. Sakurai: "STS/STM studies of the structural phase transition in the growth of ultra-thin Bi films on Si(111)" Acta Physica Polonica A, 104(No.3-4), 381-387(2003).

2002

  1. D. R. Bowler, T. Miyazaki and M. J. Gillan: Recent Progress in Linear Scaling Ab Initio Electronic Structure Techniques, J. Phys.: Condens. Matter 14, 2781-2798 (2002).
  2. T. Miyazaki and T. Ohno: First-Principles Study of Pressure Effects on Molecular Solids (CH3)4N[M(dmit)2]2 (M=Ni,Pd), Proceedings of the 4th Asian Workshop on First-Principles Electronic Structure Calculations, 192-197 (2002).
  3. H. Kino, F. Aryasetiawan, K. Terakura and T. Miyake: Abnormal quasiparticle shifts in CaB6, Phys. Rev. B 66, 121103-1-4 (2002).
  4. J. Nara and T. Ohno: Theoretical Investigation of Ge Growth on H-terminated Si surface, Journal of The Surface Science Society of Japan 23, 81-87 (2002). (in Japanese).
  5. H. Aizawa, Y. Morikawa, S. Tsuneyuki, K. Fukutani, and T. Ohno: A density-functional study of the atomic structures and vibrational study of NO/Pt(111), Surf. Sci. 514, 394-403 (2002).
  6. S. Higai and T. Ohno: Reaction Processes of Transition-Metal Ni Atom with Bare Si(001) and H-Terminated Si(001)-(2x1) Surfaces: First-Principles Study, Phys. Rev. B 65, 165309-1-14 (2002).
  7. K. Shiraishi, N. Oyama, K. Okajima, N. Miyagishima, K. Takeda, H. Yamaguchi, T. Ito and T. Ohno: First　Principles and Macroscopic Theories of Semiconductor Epitaxial Growth, J. Cryst. Growth, 237-239, 206-211 (2002).
  8. N. Miyagishima, K. Okajima, N. Oyama, K. Shiraishi, K. Takeda, T. Ohno and T. Ito: Energerics in the Growth Mechanism of Semiconductor Heteroepitaxy, J. Cryst. Growth, 237-239, 1599-1602 (2002).
  9. H.Kino,F.Aryasetiawan,M.van Schilfgaarde,T.Kotani,T.Miyake and K.Terakure: "GW quasiparticle band structure of CaB6" JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 63(6-8), 1595-1597(2002).
  10. Y.Tateyama and T.Ohno: "First-principles study on molecular dissociation under metallization pressure in aromatic monomolecular crystals with iodine atoms" J.Phys.:Condens.Matter 14,10429-10432(2002).
  11. T.Ohno: "Ab-initio study on dynamics of Ge adatoms on H-terminated Si(001)surface" OYO BUTURI Vol.71, No.10, p.1247-1250(2002).

2001

  1. T. Ohno, J. Nara and T. Ezaki: Ab initio study of Ge Adsorption on H-terminated Si(001) Surfaces, Materials Society Symposium Proceedings. 648, P11.3.1-6(2001).
  2. T. Ezaki and T. Ohno: F Atom Adsorption on the Fluorinated Si(001) Surface, Jpn. J. Appl. Phys. 40, 2115-2118 (2001).
  3. M. Itoh and T. Ohno: Atomic-scale Monte Carlo Study of GaAs(001)-(2x4) Growth on Vicinal Surfaces, Surf. Sci. 493, 430-437 (2001).
  4. D. R. Bowler, T. Miyazaki and M. J. Gillan: Parallel Sparse Matrix Multiplication for Linear Scaling Electronic Structure Calculations, Comp. Phys. Comm. 137, 255-273 (2001).
  5. T. Miyazaki, D. R. Bowler and M. J. Gillan: Recent Progress in CONQUEST: A Linear Scaling DFT Code, Proceedings of the 3rd Japan-Korea Joint Workshop on First-Principles Electronic Structure Calculations, 43-50 (2001).
  6. J. Nara and T. Ohno: Mechanism of Ge Adatom Diffusion on H/Si(001) Surface, Proceedings of the 3rd Japan-Korea Joint Workshop on First-Principles Electronic Structure Calculations, 269-274 (2001).
  7. Y. Tateyama and T. Ohno: Hydrogen Enhanced Multi-Vacancy Formation in Hydrogen Embrittlement in alpha-Fe, Proceedings of the 3rd Japan-Korea Joint Workshop on First-Principles Electronic Structure Calculations, 222-225 (2001).
  8. H. Aizawa, N. Sasaki and M. Tsukada: First-Principles Study on Structural Phase Transition of Si(111)-root3 xroot3-Ag Surface, Proceedings of the 3rd Japan-Korea Joint Workshop on First-Principles Electronic Structure Calculations, 259-263 (2001).
  9. N. Sasaki, H. Aizawa, and M. Tsukada: Simulation of interaction force between Si tip and Si(111) -root3xroot3-Ag surface of IET structure in noncontact AFM, Surf. Sci. 493, 188-193 (2001).
  10. K. Kakitani, A. Yoshimori, H. Aizawa, and M. Tsukada: Theoretical Analyses of Phase Transition and Debye-Waller Factor of Si(111)-Ag root3xroot3 surface, Surf. Sci. 493, 200-205 (2001).
  11. S. Higai, T. Ohno, and T. Sasaki: A first-principles study on initial processes of a Ni adatom on the H-terminated Si(001)-(2x1) surface, Appl. Surf. Sci. 169-170, 16-19 (2001).
  12. S. Higai and T. Ohno: Surface hydrogenation as a method to purify and flatten a silicon surface, Appl. Phys. Lett. 78, 3839-3841 (2001).
  13. S. Higai and T. Ohno: Effects of surface hydrogenation on initial reaction processes of transition-metal adatoms on silicon surfaces, Materials Society Symposium Proceedings. 648, P11.33.1-3(2001).
  14. S. Suzuki, S. Higai, and K. Nakao: Two-dimensional σ-hole systems in boron layers: a first-principles study on Mg_1-xNa_xB_2 and Mg_1-xAl_xB_2, J. Phys. Soc. Jpn. Lett. 70, 1206-1209 (2001).
  15. N. Oyama, K. Okajima, E. Ohta, K. Takeda, K. Shiraishi, K. Yamaguchi, T. Itoh, T. Ohno: Relation between the Generation of Misfit Dislocations at InAs/GaAs(110) Heterointerface and the Growth Mode, Journal of The Surface Science Society of Japan 22, 238-247 (2001) (in Japanese).

2000

  1. Z. Fang, K.Terakura, H. Sawada, T. Miyazaki and I. Solovyev: First-Principles Theoretical Study of the High-Pressure Phases of MnO and FeO , Physics Meets Mineralogy, edited by H. Aoki, Y. Syono and R.J. Hemley, Cambridge University Press, pp.124-142(2000).
  2. J. Nara, T. Ohno, H. Kajiyama and T. Hashizume: Theoretical Investigation of the Island Formation on a Hydrogen Terminated Si(001) Surface, Appl. Surf. Sci. 162-163, 152-155 (2000).
  3. S. Higai, S. Mizuno, S. Suzuki and K. Nakao : Charge transfer mechanism and electronic states of acceptor-type graphite intercalation compounds, Molecular Crystals and Liquid Crystals 340, 149-154 (2000).
  4. S. Higai, T. Fujiwara, S. Suzuki, K. Nakao and S. Mizuno : Theoretical study on structure and electronic state of sodium-hydrogen-graphite ternary intercalation compounds, Molecular Crystals and Liquid Crystals 340, 265-270 (2000).
  5. S. Suzuki, S. Higai, N. Nagai and K. Nakao : The electronic structures of (PH_4)_3C_60 and (ClO_4)_3C_60, Molecular Crystals and Liquid Crystals 340, 587-592 (2000).
  6. S. Amamiya, S. Higai, S. Suzuki and K. Nakao : Fermi surfaces of electrons and holes in C_8K: first-principles study, Molecular Crystals and Liquid Crystals 340, 53-58 (2000).
  7. S. Higai and T. Ohno : Initial processes of a Ni adatom on the Si(001) surface: a first-principles study, Appl. Surf. Sci. 166, 149-153 (2000).
  8. S. Higai and T. Ohno : Effects of surface hydrogenation on initial reaction processes of transition-metal Ni and Ti adatoms on Si(001) surfaces, Phys. Rev. B, 62, R7711-7714 (2000).

1999

  1. T. Miyazaki and T. Ohno: First-principles study of the electronic structure of organic solids (CH3)4N[M(dmit)2]2 (M=Ni and Pd): Role of dimerization and the stability of the formation of a dimer, Phys. Rev. B 59, R5269 (1999).
  2. N. Katoh, T. Miyazaki, and T. Ohno: First-principles study on the insulating state of ¥alpha' -NaV2O5, Phys. Rev. B 59, R12723 (1999).
  3. J. Nara, T. Sasaki, and T. Ohno : Theory of adsorption and diffusion of Si adatoms on H/Si(100) stepped surface, J. Crys. Growth, 201/202, 77 (1999).
  4. T. Ohno and J. Nara : Theoretical Investigation of Diffusion of Ge Adatoms on H/Si(100) Surface, Proceedings of 9th International Conference on Production Engineering : Precision Science and Technology for Perfect Surfaces (ICPE-9), pp.959-964 (1999).
  5. S. Higai and T. Ohno : A first-principles study on initial processes of a Ni adatom on the Si(001) surface, Proceedings of 9th International Conference on Production Engineering : Precision Science and Technology for Perfect Surfaces (ICPE-9), pp.947-952(1999).

1998

  1. T. Ohno, J. Nara, and T. Sasaki: Diffusion of Si adatoms on H-terminated Si(001) surfaces, Materials Research Society Symposium Proceedings 492, "Microscopic Simulation of Interfacial Phenomina in Solids and Liquids" (1998).
  2. T. Ohno, T. Sasaki, and A. Taguchi: Ab initio investigations on diffusion of halogen atoms in GaAs, Materials Science Forum 258-263, Proc. 19th Int. Conf. on Defects in Semiconductors, pp.1821-1826 (Trans Tech Publications, 1998) .
  3. T. Ohno: Surfaces as quantum engineering materials, in "Handbook of quantum engineering" (Arakura Publishing, 1998) (in Japanese).
  4. B.D. Yu, Y. Miyamoto, O. Sugino, T. Sasaki, and T. Ohno: Favorable formation of the C49-TiSi2 phase on Si(001) determined by first-principles calculations, Appl. Phys. Lett. 72, 1176-1178 (1998).
  5. Z. Fang, K. Terakura, H. Sawada, T. Miyazaki and I. Solovyev: Inverse versus normal NiAs structures as high pressure phases of FeO and MnO, Phys. Rev. Lett. 81, 1027-1030 (1998).
  6. J. Nara, T. Sasaki, and T. Ohno : First-principles calculation on diffusion of Si adatoms on H/Si(001)-(2x1) surface, Appl. Surf. Sci. 130-132, 254-259 (1998).
  7. S. Higai, S. Mizuno, S. Suzuki and K. Nakao : Electronic structure and charge transfer mechanism of bromine-graphite intercalation compound, Molecular Crystals and Liquid Crystals 310, 267-272 (1998).
  8. S. Higai, S. Mizuno and K. Nakao : Theoretical study on electronic states of potassium-oxygen-graphite ternary intercalation compound, Phys. Rev. B 57, 7369-7376 (1998).

1997

  1. T. Ohno, T. Sasaki, and A. Taguchi: First-principles calculations of diffusion of chlorine atoms in GaAs, Materials Research Society Symposium Proceedings 442, "Defects in Electronic Materials II", pp.529-534 (1997).
  2. J. Nara, T. Sasaki, and T. Ohno: Theoretical investigation on d-doping of Se atoms in GaAs, Appl. Phys. Lett. 70, 3534-3536 (1997).
  3. J. Nara, T. Sasaki, and T. Ohno: Adsorption and diffusion of Si atoms on the H-terminated Si(001) surface: Si migration assisted by H mobility, Phys. Rev. Lett. 79, 4421-4424 (1997).
  4. T. Miyazaki and K. Terakura: (DI-DCNQI)2Cu as a unique member of DCNQI-Cu family: a theoretical study of high-pressure phases, Phys. Rev. B 56, R477-R480 (1997).
  5. A. Taguchi and T. Ohno: Erbium in GaAs: Coupling with native defects, Phy. Rev. B. 56, 9477-9487 (1997).
  6. S. Tsukamoto, T. Ohno, and N. Koguchi: Scanning tunneling microscopy and first-principles investigation on GaAs(001)(2x6)-S surface formed by molecular beam epitaxy, J. Crystal Growth 175, 1303-1308 (1997).
  7. T. Ohno: Theory of surface electronic states, in Surface science series IV "Electronic states at surfaces and interfaces", edited by A. Koma (Maruzen, 1997) (in Japanese).
  8. T. Sasaki and T. Ohno: Adsorption of the oxygen to the Al(111) surface, IUMRS-ICA-97, The IUMRS 4th Int. Conf. in Asia, Makuhari, Japan, September 1997.
  9. T. Sasaki: Theoretical study on the pressure-induced instability of the B1 structure of ionic Materials, Rev. of High Pressure Sci. Technol. 7, 169 (1997).
  10. B.D. Yu, Y. Miyamoto, O. Sugino, T. Sasaki, and T. Ohno: Unusual Ti-adsorption and activation of Si-ejection on Si(001), to be published in Phys. Rev. B.
  11. T. Ohno: Behavior of fluorine atoms in compound semiconductors, OYO BUTSURI Vol.67, p.155-159 (1997) (in Japanese

1996

  1. T. Ohno: Theoretical study of atomic structures and dynamics on semiconductor surfaces, Thin Solid Films 272, 331-344 (1996).
  2. T. Ohno: First-principles study on the Ga-rich GaAs(001)-(4x2) surface, Surf. Sci. 357-358, 256-269 (1996).
  3. T. Ohno: Theory of adsorption of Cl2 molecules on GaAs(001) surfaces, Surf. Sci. 357-358, 322-326 (1996).
  4. T. Ohno and T. Sasaki: Site and coverage dependence of Cl2 adsorption and chloride desorption at GaAs(001) surfaces, Proc. 23nd Int. Conf. on Physics of Semiconductors(World Scientific Publishing,1996)pp.963-966(1996).
  5. Q. Xue, T. Hashizume, T. Sakata, Y. Hasegawa, A. Ichimiya, T. Ohno, and T. Sakurai: Surface geometry of MBE-grown GaAs(001) surface phases, Thin Solid Films 281-282, 556-561 (1996).
  6. T. Sasaki: Lattice distortion of NiO under high pressure, Phys. Rev. B 54, R9581 (1996).
  7. T. Sasaki: Ab initio study on the structural change of NiO under high pressure, Proc. Int. Conf. on Modelling and Simulation in Metal. Eng. and Mat. Sci., ( Ed. by Z.Yu, Z. Xiao, X. Xie, Metallurgical Industry Press, 1996, Beijing)
  8. T. Miyazaki and K. Terakura: First-principles theoretical study of metallic states of DCNQI-(Cu,Ag,Li) systems, Phys. Rev. B 54, 10452-10464 (1996).

1995

  1. T. Ohno and T. Sasaki: Ab Initio study of Cl impurity at GaAs surfaces, Proc. 18th Int. Conf. on Defects in Semiconductors (Trans Tech Publications, 1995) pp.543-548.
  2. Q. Xue, T. Hashizume, J.M. Zhou, T. Sakata, T. Ohno, and T. Sakurai: Structures of the Ga-rich 4x2 and 4x6 reconstructions of the GaAs(001) surface, Phy. Rev. Lett. 74, 3177-3180 (1995).
  3. T. Ohno: Dissociative adsorption and desorption processes of Cl2/GaAs(001) surfaces, Proc. 1995 Fall Meeting of the Materials Research Society, pp.451-456.
  4. A. Taguchi and T. Ohno: Total energy calculation for Er impurity in GaAs, Proc. 18th Int. Conf. on Defects in Semiconductors (Trans Tech Publications, 1995) pp.627-632.
  5. T. Sasaki, A.M. Rappe, S.G. Louie: Ab initio optimizied pseudopotential calculations of magnetic systems, Phys. Rev. B 52, 12760 (1995).
  6. T. Miyazaki, K. Terakura, Y. Morikawa, and T. Yamasaki: First-principles theoretical study of metallic states of DCNQI-(Cu,Ag) systems: simplicity and variety in complex systems, Phys. Rev. Lett. 74, 5104-5107 (1995).
  7. T. Miyazaki, K. Terakura: Electronic structure calculations of DCNQI-(Cu,Ag,Li) systems, Solid State Physics Vol. 30, No.11 (Agne Gijutsu Center, 1995) pp.961-969 (in Japanese).