November 17, 2020

Publication List
Atsushi Oshiyama(A) Original Papers
1. A. Oshiyama, K. Nakao and H. Kamimura, “Electrical Resistivity due to ElectronElectron Scattering in Quasi-One-Dimensional Metals”, J. Phys. Soc. Jpn. 45(1978) 1136-1146.
2. A. Oshiyama, K. Nakao and H. Kamimura, “Electrical Resistivity of Quasi-OneDimensional Metals due to Electron-Electron Scattering”, Proc. 14-th Int. Conf.
Physics Semiconductors, Edinburgh, 1978 p577-580.
3. A. Oshiyama and H. Kamimura, “Electronic Structure of (SN)x and Its Intercalates(SNBry )x ”, J. Phys. C 14 (1981) 5091-5107.
4. A. Oshiyama, “Theory of Electrical Resistivity in an Interacting Two-Carrier System: Application to (SN)x and (SNBry )x ”, J. Phys. C 14 (1981) 5109-5125.
5. A. Oshiyama, “Energy Bands and Fermi Surfaces of Quasi-One-Dimensional Transition Metal Chalcogenides Nb3 X4 ”, Solid State Commun. 43 (1982) 607-612.
6. A. Oshiyama, “Electronic Structure of Quasi-One-Dimensional Transition Metal
Chalcogenides Nb3 X4 ”, J. Phys. Soc. Jpn. 52 (1983) 587-596.
7. R. Car, P. J. Kelly, A. Oshiyama and S. T. Pantelides, “Microscopic Theory ofAtomic Diﬀusion in Si”, Physica 127B (1984) 401-407.
8. R. Car, P. J. Kelly, A. Oshiyama and S. T. Pantelides, “Microscopic Theory ofAtomic Diﬀusion Mechanisms in Silicon”, Phys. Rev. Lett. 52 (1984) 1814-1817.
9. S. T. Pantelides, A. Oshiyama, R. Car and P. J. Kelly, “Theory of Electronically
Stimulated Defect Migration in Semiconductors”, Phys. Rev. B30 (1984) 22602264.
10. R. Car, P. J. Kelly, A. Oshiyama and S. T. Pantelides, “Atomic Diﬀusion in Silicon”,
Proc. 17-th Int. Conf. Physics Semiconductors ( San-Francisco 1984, Springer )p713-720.
11. A. Oshiyama, P. J. Kelly, R. Car and S. T. Pantelides, “Microscopic Theory of
Self-Diﬀusion and Impurity Diﬀusion in Silicon” Proc. 13-th Conf. Defects in
Semiconductors, San-Diego 1984 ( Metallurgical Society of the AIME, New York,1985 ) p 269-275.

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12. R. Car, P. J. Kelly, A. Oshiyama and S. T. Pantelides, “Microscopic Theory of
Impurity-Defect Reactions and Impurity Diﬀusion in Silicon”, Phys. Rev. Lett. 54(1985) 360-363.
13. A. Natori, T. Ohno and A. Oshiyama, “Work Function of Alkali-Atom Adsorbed
Graphite”, J. Phys. Soc. Jpn. 54 (1985) 3042-3050.
14. A. Oshiyama and S. Ohnishi, “DX Center: Crossover of Deep and Shallow Statesin Si-doped Alx Ga1−x As”, Phys. Rev. B33 (1986) 4320-4323.
15. N. Hamada, S. Ohnishi and A. Oshiyama, “Energy-Bands and Stable Structuresof Ultra-Thin-Layer Semiconductor Superlattices”, Proc. 18-th Int. Conf. Solid
State Devices and Materials ( Tokyo 1986 ) p343-346.
16. M. Saito and A. Oshiyama, “Self-Consistent Band Structures of First-Stage AlkaliMetal Graphite Intercalation Compounds”, J. Phys. Soc. Jpn. 55 (1986) 43414348.
17. A. Oshiyama, “Quantum Box: GaAs Microclusters embedded in AlAs” in Microclusters edited by S. Sugano, Y. Nishina and S. Ohnishi ( Springer Series in Materials
Science 4, 1986 ) p275-280.
18. T. Inoshita, S. Ohnishi and A. Oshiyama, “Electronic Structure of Superatom”,
Phys. Rev. Lett. 57 (1986) 2560-2563.
19. A. Oshiyama and M. Saito, “First-Principles Pseudopotential Total-Energy Calculation for Elemental, Compound and Alloy Semiconductors”, J. Phys. Soc. Jpn. 56(1987) 2104-2112.
20. K. Shiraishi, A. Oshiyama, N. Shima, T. Nakayama, R. Saito and H. Kamimura,“LSD Calculation of Electronic Structure of High Tc Superconductor: La-Sr-Cu-O
System”, Jpn. J. Appl. Phys. 26 (1987) Suppl. 26-3 983-984.
21. A. Oshiyama and M. Saito, “Electronic Structure and Stability of Ultra-Thin-Layer
Superlattice, (GaAs)n /(AlAs)n ”, Phys. Rev. B36 (1987) 6156-6160
22. A. Oshiyama, N. Hamada and H. Katayama-Yoshida, “Spin-Polarized Electronic
Strucure of Cr Impurities in ZnS”, Phys. Rev. B37 (1988) 1395-1398.
23. K. Shiraishi, A. Oshiyama, N. Shima, T. Nakayama and H. Kamimura, “SpinPolarized Electronic Structure of La2 CuO4 ” Solid State Commun. 66 (1988) 629632.
24. A. Oshiyama, K. Shiraishi, T. Nakayama, N. Shima and H. Kamimura, “Band
Structures and Antiferromagnetism of La2−x Srx CuO4 ”, Proc. Int. Conf. High Temperature Superconductors (Interlaken, 1988), Physica C 153-155 (1988) 1235-1236.
25. M. Saito and A. Oshiyama, “Stable Atomic Geometries of Oxygen Microclusters in
Silicon”, Phys. Rev. B38 (1988) 10711-10717.
226. H. Kamimura, T. Nakayama, A. Oshiyama, N. Shima and K. Shiraishi, “SpinPolarized Band Structures of High Temperature Superconductors (La1−x Srx )2 CuO4 ”,
Proc. 19th Int. Conf. Physics on Semiconductors ( Warsaw 1988, Inst. of Physics,
Polish Academy of Sciences ) p1729-1732.
27. A. Oshiyama, “Crossover between Shallow and Deep levels in Pressurized Gallium
Arsenide”, Proc. 3rd Int. Conf. Shallow Impurities in Semiconductors ( Linkoping
1988, Inst. Phys. Conf. Ser. 95 ) p335-340.
28. A. Oshiyama, “Occurrence of Deep Levels under Hydrostatic Pressure in Doped
Gallium Arsenide”, Proc. 19th Int. Conf. Physics on Semiconductors ( Warsaw
1988, Inst. of Physics, Polish Academy of Sciences ) p1059-1062.
29. M. Saito and A. Oshiyama, “Atomic and Electronic Structures of Oxygen Impuritiesin Silicon Crystal”, Proc. 19th Int. Conf. Physics Semiconductors ( Warsaw 1988,
Inst. of Physics, Polish Academy of Sciences ) p987-990.
30. A. Oshiyama, “Localized Resonant State and its Appearance in Enegy Gap in Pressurized GaAs”, Proc. 15th Int. Conf. Defects in Semiconductors ( Budapest 1988,
Trans Tech Pub. ) p287-291.
31. M. Saito and A. Oshiyama, “Atomic Geometry and its Stability of Oxygen Impurities in Silicon”, Proc. 15th Int. Conf. Defects in Semiconductors ( Budapest 1988,
Trans Tech Pub. ) 655-659.
32. T. Inoshita, S. Ohnishi and A. Oshiyama, “Electronic Structure of a Modulationdoped Spherical Semiconductor Heterostructure with Mesoscopic Dimensions”, Phys.
Rev. B38, (1988) 3733-3740.
33. N. Shima, K. Shiraishi, T. Nakayama, A. Oshiyama and H. Kamimura, “Electronic Structures of Doped (La1−x Srx )2 CuO4 ”, Proc. Int. Conf. Electronic Materials( Tokyo 1988, Materials Research Soceiety ) p51-54.
34. T. Kurimoto, N. Hamada and A. Oshiyama, “Electronic Structure and Band Gapof (GaP)1 (InP)1 Superlattice”, Proc. 4th Int. Conf. on Superlattice, Microstructureand Microdevices ( Trieste 1988 ) Superlattices and Microstructures 5 (1989) p171173.
35. A. Oshiyama, N. Shima, T. Nakayama, K. Shiraishi and H. Kamimura, “Local Spin
Density Functional Approach to High TC Copper Oxides” in Mechanisms of HighTemperature Superconductivity, edited by H. Kamimura and A. Oshiyama (SpringerVerlag, Materials Science Series 11, 1988) p111-118.
36. A. Oshiyama and M. Saito, “Diﬀusion and Aggregation of Oxygen Impurities in Silicon” Proc. Int. Conf. Defect Control in Semiconductors ( Yokohama, 1989, Elsevier) p193-198.

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37. Y. Mochizuki, M. Mizuta and A. Oshiyama, “Sequential Lattice Relaxation Model
within Double Configuration Coordinate for the DX Center in AlGaAs”, Jpn. J.
Appl. Phys. 29 (1990) L530-L533.
38. Y. Miyamoto, A. Oshiyama and A. Ishitani, “Metastable Atomic Configurations for
Oxygen Adsorption on Si(100) Surfaces”, Solid State Commun. 74 (1990) 343-346.
39. M. Hane, Y. Miyamoto and A. Oshiyama, “Atomic and Electronic Structures of anInterface between Silicon and β-cristobalite”, Phys. Rev. B41 (1990) 12637-12640.
40. Y. Miyamoto and A. Oshiyama, “Atomic and Electronic Structures of Oxygen on
Si(100) Surfaces”, Phys. Rev. B41 (1990) 12680-12686.
41. Y. Miyamoto and A. Oshiyama, “Oxygen Dissociation and Adsorption on Si(100)Reconstructed Surfaces”, Materials Research Society Symposium Proceedings ( SanFrancisco 1990 ) 193, p47-52.
42. O. Sugino and A. Oshiyama, “Electronic structures of the Si divacancy”, Phys. Rev.
B 42 (1990) 11869-11874.
43. A. Oshiyama and Y. Miyamoto, “Microscopic Theory of Initial Stage of Oxidationof Silicon”, Proc. 20th Int. Conf. Physics on Semiconductors (Thessaloniki, Greece
1990, World Scientific ) p87-90.
44. O. Sugino and A. Oshiyama, “Breathing and Jahn-Teller Distortions in Si Divacancy”, Proc. 20th Int. Conf. Physics on Semiconductors (Thessaloniki, Greece
1990, World Scientific ) p565-568.
45. (invited) A. Oshiyama, Y. Miyamoto, M. Hane and A. Ishitani, “Microscopic Theory of Oxidation of Si and Formation of Si/SiO2 Interface”, Proc. Int. Workshop on
Computational Materials Science (Tsukuba 1990) p3-10.
46. Y. Miyamoto and A. Oshiyama, “Energetics in the Initial Stage of Si Oxidation”,
Phys. Rev. B43 (1991) 9287-9290.
47. Y. Miyamoto and A. Oshiyama, “Eﬀect of Anisotropic Coulomb Field on Si 2p Core
Levels in Oxidized Silicon”, Phys. Rev. B44 (1991) 5931-4.
48. S. Saito and A. Oshiyama, “Cohesive Mechanism and Energy Bands of Solid C60 ”,
Phys. Rev. Lett. 66 (1991) 2637-2640.
49. O. Sugino and A. Oshiyama, “Pressure Dependence of Formation and Migration
Enthalpies for Atomic Diﬀusion in Si: Conjugate Gradient Minimization of Total
Energy”, Proc. 16th Int. Conf. Defects in Semiconductors ( Lehigh, 1991, Trans
Tech Publications) p469-474.
50. M. Saito, A. Oshiyama and S. Tanigawa, “Anisotropic Momentum Distribution of
Positron Annihilation Radiation in Semiconductors”, Phys. Rev. B44 (1991) 1060110609.
451. S. Saito and A. Oshiyama, “Ionic Metal Kx C60 : Cohesion and Energy Bands”, Phys.
Rev. B44 (1991) 11536-11539.
52. S. Saito and A. Oshiyama, “Electronic and Geometric Structures of C70 ”, Phys.
Rev. B 44 (1991) 11532-11535.
53. S. Saito and A. Oshiyama, “Electronic Structures of Superconducting Ionic MetalKx C60 ”, Proc. 3’rd Int. Conf. M2 S-HTSC (Kanazawa, 1991), Physica C 185-189
421-422 (1991).
54. N. Hamada, S. Saito, Y. Miyamoto and A. Oshiyama, “Fermi Surfaces of AlkaliMetal Doped C60 Solid”, Jpn. J. Appl. Phys. 30 (1991) L2036-L2038.
55. Y. Saito, K. Kurosawa, H. Shinohara, S. Saito, A. Oshiyama, Y. Ando and T. Noda,“X-ray Emission Spectrum of Solid C60 ”, J. Phys. Soc. Jpn. Letters 60 (1991) 25182521.
56. Y. Miyamoto, A. Oshiyama and S. Saito, “Halogen Doping in Solid C60 ”, Solid State
Commun. 82 (1992) 437-441.
57. S. Saito, A. Oshiyama and Y. Miyamoto, “Electronic Structures of Fullerenes andFullerides”, Proc. 6th Yukawa Symposium (Nishinomiya, 1991) Springer Proceedingsin Physics, Vol 70, edited by S. Miyashita, M. Imada and H. Takayama (Springer,
1992).
58. Y. Miyamoto, N. Hamada, A. Oshiyama and S. Saito, “Electronic Structures ofSolid BC59 ” Phys. Rev. B46 (1992) 1749-1753.
59. O. Sugino and A. Oshiyama, “The Si Vacancy: Successful Description within the
Local Density Approximation”, Phys. Rev. Lett. 68 (1992) 1858-1861.
60. O. Sugino and A. Oshiyama, “Microscopic Mechanism of Atomic Diﬀusion in Si
under Pressure”, Phys. Rev. B46 (1992) 12335-12342.
61. N. Hamada, S. Sawada and A. Oshiyama, “New One-Dimensional Conductors:
Graphitic Microtubules”, Phys. Rev. Lett. 68 (1992) 1579-1582.
62. M. Saito and O. Sugino and A. Oshiyama, “Real-Space-Partitioned Separable Pseudopotential”, Phys. Rev .B46 (1992) 2606-2609.
63. M. Saito, A. Oshiyama and O. Sugino, “Validity of the Broken-Bond Model for the
DX Center in GaAs”, Phys. Rev. B45 (1992) 13745-13748.
64. (invited) A. Oshiyama, S. Saito, N. Hamada and Y. Miyamoto, “Electronic Structures of C60 Fullerides and Related Materials”, J. Phys. Chem. Solids 53 (1992)
1457-1471.
65. A. Oshiyama and S. Saito, “Linear Dependence of Superconducting Transition Temperature on Fermi-Level Density-of-States in Alkali-Doped C60 ”, Solid State Commun. 82 (1992) 41-45.
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66. S. Saito and A. Oshiyama, “Electronic Structure of Calcium-Doped C60 ”, Solid
State Commun. 83 (1992) 107-110.
67. S. Saito, A. Oshiyama, Y. Miyamoto, N. Hamada and S. Sawada, “Electronic Structure of Fullerenes and Fullerides: Artificial Atoms and their Solids”, Nanotechnology(Institute of Physics) 3 (1992) 167-172.
68. (invited) A. Oshiyama, “Electronic Structure of Fullerides”, Proc. US/Japan Seminar on Electronic Structure and Fermiology of High Tc Superconductors (Sendai,
1992, Pergamon Press), J. Phys. Chem. Solids, 53 (1992) 1689-1697.
69. O. Sugino and A. Oshiyama, “Eﬀect of External Pressure and Internal Stress on
Impurity Diﬀusion in Silicon”, Proc. 5th Int. Conf. Shallow Impurities in Semiconductors (Kobe, 1992), Mat. Sci. Forum, 117/118 (1993) 75-80.
70. N. Hamada, S. Sawada and A. Oshiyama, “Electronic Band Structure of Carbon
Nanotubes”, Proc. 21st Int. Conf. Physics of Semiconductors (Beijing, 1992, World
Scientific) p1840-1843.
71. M. Saito, A. Oshiyama and O. Sugino, “Examination of the Broken-Bond Model for
the DX Center in GaAs”, Proc. 21st Int. Conf. Physics of Semiconductors (Beijing,
1992, World Scientific) p1545-1548.
72. (plenary) S. Saito, A. Oshiyama, Y. Miyamoto, N. Hamada and S. Sawada, “Cohesion, Electron States and Superconductivity of Fullerenes and Fullerides”, Proc. 21stInt. Conf. Physics of Semiconductors (Beijing, 1992, World Scientific) p20-27.
73. (plenary) A. Oshiyama, “Electronic Structure and Superconductivity of C60 Fullerides”, Proc. 5th Asia-Pacific Physics Conference (Kuala Lumpur, August 1992,
World Scientific) p286-300.
74. (invited) A. Oshiyama, “Ab-initio Approach to Atomic and Electronic Structuresof Materials: From C60 to Silicon”, Proc. 2’nd Int. Conf. on Computer Applications
to Materials and Molecular Science and Engineering (CAMSE) (September 1992,
Yokohama, Elsevier) p137-142.
75. M. Saito, O. Sugino and A. Oshiyama, “Separable Pseudopotential beyond theKleinman-Bylander Approximation”, Proc. 2’nd Int. Conf. on Computer Applications to Materials and Molecular Science and Engineering (CAMSE) (September
1992, Yokohama, Elsevier) p117-120.
76. (invited) A. Oshiyama, “Conjugate-Gradient Total-Energy Minimization: Defects
in Silicon”, Proc. 15th Taniguchi Symp. on Interatomic Potential and Structural
Stability, Springer Series of Solid State Sciences 114 (Shima, 1993, Springer) p5766.
77. (invited) A. Oshiyama and S. Saito, “Carbon 60 as a Superatom”, Comments on
Condensed Matter Physics (Gordon & Breach) 16 (1993) 219-238.
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78. S. Saito, S. Sawada, N. Hamada and A. Oshiyama, “Electronic and Geometric
Structures of Fullerenes and Metallofullerenes” Jpn. J. Appl. Phys. 32 (1993)
1438-1443.
79. S. Saito, S. Sawada, N. Hamada and A. Oshiyama, “Electronic and Geometric
Structures of Fullerenes” Mat. Sci. Eng. B19 (1993) 105-110.
80. M. Saito, A. Oshiyama, and O. Sugino, “Energetics and Local Vibration of the DX
center in GaAs” Phys. Rev. B47 (1993) 13205-13214.
81. S. Saito and A. Oshiyama, “Sr6 C60 and Ba6 C60 : Semimetallic Fullerides” Phys.
Rev. Lett. 71 (1993) 121-124.
82. B. D. Yu and A. Oshiyama, “Dimer Exchange Mechanism for Substitutional As
Adsorption on Si(100)” Phys. Rev. Lett. 71 (1993) 585-588.
83. M. Saito and A. Oshiyama, “Chemical Trends and s-p Hybridization in the DX
Center in GaAs” Phys. Rev. B 48 (1993) 11804-11809.
84. S. Saito, A. Oshiyama, “Electronic Structure of Alkali and Alkaline-Earth Doped
Solid C60 ” Proc. Japan-US Seminar on Fullerenes (Waikiki, 1993) J. Phys. Chem.
Solids 54 (1993) 1759-1765.
85. (invited) A. Oshiyama, “Total-Energy Electronic-Structure Calculations: From Si
to Carbon 60” Proc. 6th Brazilian School on Semiconductor Physics (Sao Carlos,
July 1993) Brazilian Journal of Physics 24 (1994) 51-57.
86. (invited) M. Saito and A. Oshiyama, “Microscopic Origin of the DX Center in
GaAs and Alx Ga1−x As” Modern Physics Letters B 7 (1993) 1567-1584.
87. S. Saito and A. Oshiyama, “Design of C60 -graphite Cointercalation Compounds”
Phys. Rev. B 49 (1994) 17413-17419.
88. B. D. Yu and A. Oshiyama, “Diﬀusion and Dimer Exchange in Surfactant-Mediated
Epitaxial Growth” Phys. Rev. Lett. 72 (1994) 3190-3193.
89. B. D. Yu and A. Oshiyama, “Reaction Pathway for Sb-Dimer Rotation in Conversionof Sb4 ” Phys. Rev. B 50 (1994) 8942-8945.
90. M. Saito and A. Oshiyama, “Resonant Bonds in Symmetry-Lowering Distortion
around a Si Divacancy” Phys. Rev. Lett. 73 (1994) 866-869.
91. B. D. Yu, T. Ide, and A. Oshiyama, “Scanning-Tunneling-Microscopy Images of Ge
adsorbed on As-covered Si(100) Surface” Phys. Rev. B50 (1994) 14631-14634.
92. B. D. Yu and A. Oshiyama, “Microscopic Mechanism of Surfactant-Mediated Epitaxial Growth of Ge on Si(100) Surfaces” Proc. 22nd Int. Conf. Physics of Semiconductors (Vancouver, 1994, World Scientific) p668-671.

793. M. Saito and A. Oshiyama, “Novel Jahn-Teller Distortion in Divacancy in Si”
Proc. 22nd Int. Conf. Physics of Semiconductors (Vancouver, 1994, World Scientific)
p2443-2446.
94. A. Oshiyama, “Microscopic Mechanism of Facet Appearance on Si(100) Surfaces”
Proc. 22nd Int. Conf. Physics of Semiconductors (Vancouver, 1994, World Scientific)
p632-635.
95. M. Saito and A. Oshiyama, “Resonant Bonds in Symmetry-Lowering Distortion
around a Silicon Divacancy: Reply”, Phys. Rev. Lett. 74 (1995) 4354-4354.
96. A. Oshiyama, “Structures of Steps and Appearance of {311} facets on Si(100) Surfaces” Phys. Rev. Lett. 74 (1995) 130-133.
97. (invited) A. Oshiyama, “Covalency, Elasticity and Electron Correlation in Si Vacancies” Proc. 6th Int. Workshop on Slow-Positron Beam Technology for Solids andSurfaces (Makuhari, Japan 1994) Appl. Surf. Sci. 85 (1995) 239-245.
98. S. Saito and A. Oshiyama, “Electronic Structure of Si46 and Na2 Ba6 Si46 ” Phys.
Rev. B 51 (1995) 2628-2631.
99. (invited) M. Saito and A. Oshiyama, “Chemical View of Broken-Bond Configurations in n-GaAs” Proc. 2nd Lattice Defects Forum on Processing Semiconductors
with Lattice Defects, (1994) p12 - p16.
100. N. Ikarashi, A. Oshiyama, A. Sakai, and T. Tatsumi, “Role of Surface Segregation in
Si/Ge Interfacial Ordering: Interface Formation on a Monohydride Surface” Phys.
Rev. B51 (1995) 14786-14789.
101. B. D. Yu and A. Oshiyama, “Structures and Reactions of Missing Dimers in Epitaxial Growth of Ge on Si(100)” Phys. Rev. B52 (1995) 8337-8343.
102. N. Ikarashi, K. Akimoto, A. Oshiyama, and T. Tatsumi, “Si/Ge Ordered Interface:
Structure and Formation Mechanism” Proc. 18th Int. Conf. Defects in Semiconductors (Sendai, 1995, Trans Tech ) p511-p515.
103. M. Saito and A. Oshiyama, “Positron Lifetime in Si Multivacancies” Proc. 18th
Int. Conf. Defects in Semiconductors (Sendai, 1995, Trans Tech ) Mat. Sci. Forum
196, 1135-1139.
104. Y. Okamoto, M. Saito, and A. Oshiyama, “First-principles Calculation on Hydrogen Passivation Mechanism in Mg Doped GaN” Proc. 18th Int. Conf. Defects in
Semiconductors (Sendai, 1995, Trans Tech ) Mat. Sci. Forum 196 981-985.
105. (invited) A. Oshiyama and B. D. Yu, “Microscopic Surface Structures and Macroscopic Thin-Film Morphology” Thin Solid Films 272 (1995) 364-374.
106. S. Saito and A. Oshiyama, “Electronic and Structural Properties of Si46 : A Novel
Solid of Silicon Fullerenes” Materials Research Society Symposium Proceedings, 358(1995) 55-60.
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107. M. Saito and A. Oshiyama, “Lifetimes of Positrons Trapped at Si Vacancies”, Phys.
Rev. B 53 (1996) 7810-7814.
108. Y. Okamoto, M. Saito, and A. Oshiyama, “First-principles Calculations on Mg
Impurity and Mg-H Complex in GaN”, Jpn. J. Appl. Phys. 35 (1996) L807-L809.
109. S. Saito and A. Oshiyama, “Electronic Structures of Si20 and C20 Fullerides” Proc.
Symposium on Recent Advances in Chemistry and Physics of Fullerenes and RelatedMaterials vol. 3, edited by K. M. Kadish and R. F. Ruoﬀ (The Electrochemical
Society, Pennington, 1996) pp457 - 461.
110. S. Jeong and A. Oshiyama, “Adsorption and Diﬀusion of Si Adatom on Hydrogenated Si(100) surfaces” Phys. Rev. Lett. 79 (1997) 4425-4428.
111. S. Jeong, A. Oshiyama, “Barrierless Bond Breaking and Exchange Diﬀusion on
Si(100)-H” 4’th Int. Sympo. on Atomically Controlled Surfaces and Interfaces”(Tokyo, October 1997) Applied Surface Science 130-132 (1998) 287-291.
112. A. Oshiyama, “Bistability of Oxygen Vacancy in Silicon Dioxides” Proc. 19th Int.
Conf. Defects in Semiconductors (Portugal, 1997, Trans Tech Pub) Mat. Sci. Forum258-2, 1479-1484.
113. A. Yokozawa, A. Oshiyama, Y. Miyamoto and S. Kumashiro, “Oxygen Vacancy
with Large Lattice Distortion as an Origin of Leakage Currents in SiO2 ” IEDM
Tech. Dig., 1997 pp703-pp706.
114. A. Oshiyama, “Hole-Injection-Induced Structural Transformation of Oxygen Vacancy in α-Quartz” Jpn. J. Appl. Physics 37 (1998) L232-L234.
115. Y. Okamoto, M. Saito and A. Oshiyama, “Comparative Study of H2 Molecules in
Si and GaAs” Phys. Rev. B 56 (1997) R10016-R10019.
116. M. Mikami and A. Oshiyama, “First-Principles Band-Structure Calculation of Yttrium Oxysulfide” Phys. Rev. B 57 (1998) 8939-8944.
117. M. Saito, A. Oshiyama, and Y. Miyamoto, “Atomic Structure and Phonon in the πbonded chain of the clean diamond (111) surface” Phys. Rev. B 57 (1998) R9412R9415.
118. S. Jeong, A. Oshiyama, “Diﬀusion Mechanism of Si Adatom on H-terminated Si(100)Surfaces” Phys. Rev. B 58 (1998) 12958-12963.
119. T. Akiyama, A. Oshiyama and O. Sugino, “Magic Numbers of Multivacancies in
Crystalline Si” J. Phys. Soc. Jpn. 67 (1998) 4110-4116.
120. N. Kitamura, A. Oshiyama and O. Sugino, “Atomic and Electronic Structures ofDeformed Graphite” J. Phys. Soc. Jpn 67 (1998) 3976-3984.

9121. Y. Okamoto, M. Saito, and A. Oshiyama, “Hybrid Density Functional Study on Vibrational Frequency of a H2 Molecule at the Tetrahedral Site of Silicon”, Phys. Rev. B
58 (1998) 7701-7706.
122. M. Mikami and A. Oshiyama, “First-Principles Study of Intrinsic Defects in Yttrium
Oxysulfide” Phys. Rev. B. 60 (1999) 1707-1715.
123. S. Jeong and A. Oshiyama, “Structural Stability and Adatom Diﬀusion at Steps on
Hydrogenated Si(100) Surfaces” Phys. Rev. Lett. 81 (1998) 5366-5369.
124. S. Jeong, A. Oshiyama, “Complex Diﬀusion Mechanism of a Silicon Adatom on
Hydrogenated Si(100) Surfaces: On terraces and near Steps” Surf. Sci. 433-435(1999) 481-485.
125. M. Saito, Y. Miyamoto and A. Oshiyama, “Stability and Lattice Vibrations of the
Clean Diamond (111) Surface” Proc. 9th Int. Conf. Vibrations at Surfaces, Surf.
Sci. 427-428 (1999) 53-57.
126. S. Okada, S. Saito, A. Oshiyama, “New Metallic Crystalline Carbon: Three-Dimensionally
Polymerized C60 Fullerite” Phys. Rev. Lett. 83 (1999) 1986-1989.
127. S. Jeong and A. Oshiyama, “Energetics and Kinetics for Si-Ge Intermixing on Geadsorbed Hydrogenated Si(001) Surfaces” Surface Sci. 436 (1999) L666-L670.
128. T. Akiyama and A. Oshiyama, “Magic Numbers of Multivacancy in Si and Its
Hydrogen Decoration” Proc. 20th Int. Conf. Defects in Semiconductors ( Berkeley,
USA, 1999 ) Physica B 273-274, (1999) 516-519.
129. M. Saito, Y. Okamoto and A. Oshiyama, “Vibration of Hydrogen Molecules in
Semiconductors: Anharmonicity and Electron Correlation” Proc. 20th Int. Conf.
Defects in Semiconductors ( Berkeley, USA, 1999 ) Physica B 273-274, (1999) 196199.
130. T. Akiyama, Y. Okamoto, M. Saito and A. Oshiyama, “Multivacancy and Its Hydrogen Decoration in Crystalline Si” Jpn. J. Appl. Phys. 38 (1999) L1363-L1365.
131. K. Umemoto, S. Saito and A. Oshiyama, “Electronic Structure of K3 Ba3 C60 and
Rb3 Ba3 C60 Superconductors” Phys. Rev. B 60 (1999) 16186-16191.
132. S. Jeong and A. Oshiyama, “Chemical Diﬀerence in Surface Diﬀusion: Si and Ge
Adsorption at the DB Step on the Hydrogenated Si(100) Surfaces” Phys. Rev B60(1999) R11269 - R11272.
133. S. Okada, S. Saito, A. Oshiyama, “Energetics and Electronic Structures of Carbon
Nanotube Solids” Transactions of the Materials Resarch Society of Japan 25 (2000)
865-868.
134. S. Okada, S. Saito, A. Oshiyama, “New Metallic Crystalline Carbon: Three-Dimensionally
Polymerized C60 Fullerite: Reply” Phys. Rev. Lett. 85 (2000) 5672-5672.
10135. M. Mikami and A. Oshiyama, “First-Principles Study of Yttrium Oxysulfide: Bulk
and Defects”, J. Luminescence 87-89 (2000) 1206-1209.
136. S. Okada and A. Oshiyama, “Ferromagnetic Electronic Structures of Ga Wires on
Si(001) Surfaces” Proc. Int. Symposium on Surface Science for Micro- and NanoDevice Fabrication ( Tokyo, 1999 ) Jpn. J. Appl. Phys. 39 (2000) 4315-4317.
137. S. Okada, A. Oshiyama and S. Saito, “Nearly-Free-electron States in Carbon-Nanotube
Solids” Phys. Rev. B62 (2000) 7634-7638.
138. S. Okada and A. Oshiyama, “Magnetic Ordering of Ga Wires on Si(100) Surfaces”
Phys. Rev. B62 (2000) R13286-R13289.
139. S. Okada, M. Igami, K. Nakada, and A. Oshiyama, “Border States in Hetero-Sheetswith Hexagonal Symmetry” Phys. Rev. B62 (2000) 9896-9899.
140. T. Akiyama and A. Oshiyama, “Stability and Vibrational Properties of MultivacancyOxygen Complexes in Crystalline Si” Proc. 25th Int. Conf. Physics of Semiconductors ( Osaka, 2000) pp1425.
141. J.-W. Jeong and A. Oshiyama, “Microscopic Mechanisms of Boron Diﬀusion in
Crystalline Silicon” Proc. 25th Int. Conf. Physics of Semiconductors ( Osaka,
2000) pp1381.
142. S. Okada and A. Oshiyama, “Nano-scale Ferromagnets on Semiconductors: Ga
Adsorbates on Si (100) Surfaces” Proc. 25th Int. Conf. Physics of Semiconductors( Osaka, 2000) pp301.
143. (invited) S. Jeong and A. Oshiyama, “Mechanisms of Epitaxial Growth on Si(100)Surfaces” Proc. 8-th Asia Pacific Physics Conference, ( World Scientific, 2001 )p123-p128.
144. T. Akiyama and A. Oshiyama, “First-principles Study of Hydrogen Incorporationin Multivacancy in Silicon” J. Phys. Soc. Jpn. 70 (2001) 1627-1634.
145. J.-W. Jeong and A. Oshiyama, “Atomic and Electronic Structures of Boron Impurity
and its Diﬀusion Mechanism” Phys. Rev. B64 (2001), 235204.
146. S. Okada, A. Oshiyama and S. Saito, “Pressure and Orientational Eﬀects on theElectronic Structure of Carbon Nanotube Bundles” J. Phys. Soc. Jpn 70 (2001)
2345-2352.
147. S. Jeong and A. Oshiyama, “Atomic and Electronic Structures of N-incorporated Si
Oxides” Phys. Rev. Lett. 86 (2001) 3574-3577.
148. N. Kitamura and A. Oshiyama, “Open Edge Growth Mechanisms of Single Wallcarbon Nanotubes” J. Phys. Soc. Jpn 70 (2001) 1995-2011.
149. S. Okada, S. Saito and A. Oshiyama, “Energetics and Electronic Structures of Carbon Nanotubes Encapsulating C60 ”, Phys. Rev. Lett. 86 (2001) 3835-3838.
11

150. S. Okada, S. Saito, A. Oshiyama and Y. Miyamoto “Electronic Structure and Energetics of Carbon Nanotubes Encapsulating C60 ”, Proc. Int. Sympo. Nanonetwrok
Materials: Fullerenes, nanotubes and related Systems, AIP Conference Ser 590(2001) pp173 - 176
151. S. Jeong and A. Oshiyama, “Modulation of Deep Level Structures in SiO2 Upon
Nitrogen Incorporation” Proc. 21th Int. Conf. on Defects in Semiconductors (Giessen, Germany, 2001), Physica B 308-310 (2001) 999-1002.
152. S. Okada and A. Oshiyama, “Magnetic Ordering in Hexagonally-Bonded Sheetswith First-Row Elements”, Phys. Rev. Lett. 87 (2001) 146803.
153. S. Okada, S. Saito and A. Oshiyama, “Semiconducting Form of the First-Row Elements: C60 Chain Encapsulated in BN Nanotubes” Phys. Rev. B64 (2001) 201
303R.
154. (plenary) A. Oshiyama, “First-Principles Calculations for Mechanisms of Semiconductor Epitaxial Growth” Proc. of 13-th Int. Conf. on Crystal Growth, J. Cryst.
Growth 237-239 (2002) 1-7.
155. (invited) A. Oshiyama, S. Okada and S. Saito, “Prediction of Electronic Properties of Carbon-Based Nanostructures” Tsukuba Symposium on Carbon Nanotube,
Physica B323 (2002) 21-29.
156. S. Okada, S. Saito and A. Oshiyama, “Electronic and Geometric Structures of MultiWalled BN Nanotubes” Tsukuba Symposium on Carbon Nanotube, Physica 323(2002) 224-226.
157. T. Akiyama and A. Oshiyama, “Microscopic Structures of the Negative Cluster in
Crystalline Si” Trans. Mater. Res. Soc. Jpn 27 (2002) 189-192.
158. S. Okada, S. Saito and A. Oshiyama, “Interwall Interaction and Electronic Structureof Double-walled BN Nanotubes” Phys. Rev. B65 (2002) 165410.
159. (invited) A. Oshiyama, S. Okada and S. Saito, “New Properties of Carbon-Based
Nanostructures: Tubes, Peapods and Flakes” in AIP Conference Proceedings 633“Structural and Electronic Properties of Molecular nanostrcutures” p366-p370.
160. S. Okada, K. Shiraishi and A. Oshiyama, “Magnetic Ordering of Dangling Bond
Networks on Si(111) Surfaces” Proc. 26th Int. Conf. Physics of Semiconductors
edited by A. R. Long and J. H. Davis (Edinburgh, 2002), Inst of Physics Conf.
Series 171, H3.
161. M. Otani, K. Shiraishi and A. Oshiyama, “Theoretical Study on Stable Structures
and Diﬀusion Mechanisms of B in SiO2 ” Proc. 4th Int Symposium on Controle ofSurface and Interfaces Appl. Surf. Sci. 216 (2003) 490.
162. S. Okada, K. Shiraishi and A. Oshiyama, “Magnetic Ordering of Dangling Bond
Networks on Hydrogen Deposited Si(111) Surfaces” Phys. Rev. Lett. 90 (2003)
026803.
12

163. M. Otani, K. Shiraishi and A. Oshiyama, “Mechanisms of Boron Diﬀusion in SiO2 ”
Phys. Rev. Lett. 90 (2003) 075901.
164. X.-R Chen, A. Oshiyama and S. Okada, “Scanning-Tunneling-Microscopy Imagesof Argon Monolayer on a Monolayer Graphite Surface”, Chem. Phys. Lett. 371(2003) 528-533.
165. X.-R Chen, A. Oshiyama and S. Okada, “First-Principles Calculation for ScanningTunneling-Microscopy Images of a Monolayer Graphite Surface”, Chin. Phys. Lett.
20 (2003) 404-407.
166. S. Okada and A. Oshiyama, “Nanoscale Ferromagnets: Carbon Nanotubes with
Finite Length”, J. Phys. Soc. Jpn. 72 (2003) 1510-1515.
167. S. Okada, M. Otani and A. Oshiyama, “Electron-State Control of Carbon Nanotubesby Space and Encapsulated Fullerenes”, Phys. Rev. B 67 (2003) 205411.
168. X.-R Chen, A. Oshiyama and S. Okada, “First-Principles Calculation for ScanningTunneling-Microscopy Images of Kr Adsorbed on a Monolayer Graphite Surface”,
Phys. Rev. B67 (2003) 033408.
169. J.-I. Iwata, K. Shiraishi and A. Oshiyama, “First-Principles Studies of GaN Epilayer
on ZrB2 Substrates”, Proc. 5th Int. Conf. Nitride Semiconductros phys. stat. solid
0 (2003) 2482-2485.
170. M. Usuda, N. Hamada, K. Shiraishi and A. Oshiyama, “Band-Gaps of Ga1−x Inx N
by All-Electron GWA Calculation”, Proc. 5th Int. Conf. Nitride Semiconductros
phys. stat. solid 0(2003) 2733-2736.
171. M. Otani, S. Okada and A. Oshiyama, “Energetics and Electronic Structures ofOne-dimensional Fullerene Chains Encapsulated in Zigzag Nanotubes” Phys. Rev.
B68 (2003) 125424.
172. J.-I. Iwata, K. Shiraishi and A. Oshiyama, “First-Principles Studies of GaN Epilayer
on Lattice Matched ZrB2 Substrates”, Appl. Phys. Lett. 83 (2003) 2560.
173. M. Otani, K. Shiraishi and A. Oshiyama, “Charge-State Dependent Boron Diﬀusion in SiO2 ” Proc. 22’nd Int. Conf. Defects in Semiconductors (2003, Denmark)Physica B 340-342 (2003) 949-952.
174. M. Otani, K. Shiraishi and A. Oshiyama, “First-Principles Calculations of Boronrelated Defects in SiO2 ” Phys. Rev. B68 (2003) 184112.
175. M. Boero, A. Oshiyama and Pier Luigi Silvestrelli, “E′ Centers in α Quartz in the
Absence of Oxygen Vacancies: A First-Principles Molecular Dynamics Study” Phys.
Rev. Lett. 91 (2003) 206401.
176. S. Okada and A. Oshiyama, “Curvature-Induced Metallization of Double-Walled
Semiconducting Zigzag Carbon Nanotubes” Phys. Rev. Lett. 91 (2003) 216801.
13

177. L. Kavan, L. Dunsch, H. Kataura, A. Oshiyama, M. Otani and S. Okada, “Electrochemical Tuning of Electronic Structure of C60 and C70 Fullerene Peapods: In-situ
Vis-NIR and Raman Study” Journal of Physical Chemistry B, 107 (2003) 7666.
178. S. Okada, M. Otani, and A. Oshiyama, “Energetics and Electronic Structure of
C70 -Peapods and One-Dimensional Chains of C70 ” New Journal of Physics, Carbon
Nanotube Focused Issue, 5 (2003) 122.1 − 122.11.
179. S. Okada and A. Oshiyama, “Eletronic Structure of Metallic Rhombohedral C60
Polymers” Phys. Rev. B68 (2003) 235402.
180. L. Kavan, L. Dunsch, H. Kataura, A. Oshiyama, M. Otani and S. Okada, J. Phys.
Chem B 107, 7666 - 7675 (2003).
181. S. Okano and A. Oshiyama, “A New Identification of C-Type Defects on Si(100)Surfaces” Surf. Sci. 554 (2004) 272-279.
182. S. Okano, K. Shiraishi and A. Oshiyama, “Density Functional Calculations andEigenchannel Analyses for Electron Transport in Al and Si Atomic Wires” Phys.
Rev. B 69 (2004) 045401.
183. M. Usuda, N. Hamada, K. Shiraishi and A. Oshiyama, “Band Structures of Wurtzite
InN and Ga1−x Inx N by All-Electron GW Calculation”, Jpn. J. Appl. Phys. 43(2004) L407-L410.
184. M. Boero, A. Oshiyama and P. L. Silvestrelli, “E′ Centers in Silicon Dioxide: First
Principles Molecular Dynamics Studies” Mod. Phys. Lett. B 18 (2004) 707.
185. K. Kamiya, K. Shiraishi, and A. Oshiyama, “Electronic Structure of Polyglycine
and Active sites of Cytochrome c Oxidase” J. Phys. Soc. Jpn. 73 (2004) 3198-3208.
186. S. Okada, R. Arita, Y. Matsuo, E. Nakamura, A. Oshiyama and H. Aoki, “Electronic
Structures of Stacked C60 Shuttlecocks”, Chem. Phys. Lett. 399 (2004) 157-161.
187. M. Boero, A. Oshiyama, P. L. Silvestrelli and K. Murakami, “Free Energy Molecular
Dynamics Simulations of Pulsed-Laser-Irradiated SiO2 Si-Si Bond Formation in a
Matrix of SiO2 ”, Appl. Phys. Lett. 86 (2005) 201910.
188. T. Kawai, S. Okada, Y. Miyamoto and A. Oshiyama, “Carbon three-dimensionalarchitecture formed by intersectional collision of graphite patches”, Phys. Rev. B72(2005) 035428.
189. S. Okada, Y. Enomoto, K. Shiraishi and A. Oshiyama, “New Electron States that
Float on semiconductor and Metal Surfaces”, Surf. Sci. 585 (2005) L177-L182.
190. M. Boero, M. Tateno, K. Terakura and A. Oshiyama, “Double-Metal-Ion/ SingleMetal-Ion Mechanisms of the Cleavage Reaction of Rybozymes: First-Principles
Molecular Dynamics Simulations of a Fully Hydrated Model System” J. Chem.
Theory and Computation 1 (2005) 925-934.
14191. S. Okada and A. Oshiyama, “Electronic Structure of Semiconducting Nanotubes
Adsorbed on Metal Surfaces”, Phys. Rev. Lett. 95 (2005) 206804.
192. K. Kamiya, M. Boero, K. Shiraishi and A. Oshiyama, “Enol-to-Keto Tautomerismof Peptide Groups”, J. Phys. Chem. B 110 (2006) 4443-4450.
193. S. Berber and A. Oshiyama, “Reconstruction of mono-vacancies in carbon nanotubes: atomic relaxation vs. spin polarization”, Physica B 376-377 (2006) 272275.
194. M. Boero, A. Oshiyama, P. L. Silvestrelli and K. Murakami, “First-principle molecular dynamics study of bond disruption and formation in SiO2 upon irradiation”,
Physica B 376-377 (2006) 945-949.
195. J.-I. Iwata, A. Oshiyama and K. Shiraishi, “Real-space Density-functional Calculations for Si Divacancies with Large Size Supercell Models”, Physica B 376-377(2006) 196-199.
196. S. Berber and A. Oshiyama, “Atomic and Electronic Structures of Carbon Nanotubes on Si(001) Stepped Surfaces”, Phys. Rev. Lett. 96 (2006) 105505.
197. M. Uematsu, H. Kageshima, S. Fukatsu, K. M. Itoh, K. Shiraishi, M. Otani and
A. Oshiyama, “Enhanced Si and B diﬀusion in Semiconductir-Grade SiO2 and theEﬀect of Strain on Diﬀusion”, Thin Solid Films 508, (2006) 270
198. M. Otani, S. Okada and A. Oshiyama, “Formation of titanium-carbide in a nanospaceof C78 ”, Chem. Phys. Lett. 438 (2007) 274-278.
199. K. Kamiya, M. Boero, M. Tateno, K. Shiraishi and A. Oshiyama, “First-Principles
Molecular Dynamics Study of Proton Transfer Mechanism in Bovine Cytochrome c
Oxidase” J. Phys: Condensed Matter Physics 19 (2007) 365220.
200. K. Uchida, S. Okada, K. Shiraishi and A. Oshiyama, “Quantum Eﬀects in Cylindrical Carbon-Nanotube Capacitor”, J. Phys: Condensed Matter Physics 19 (2007)
365218.
201. T. Kurita, S. Okada, A. Oshiyama, “Energetics of Ice Nanotubes and their Encapsulation in Carbon Nanotubes from Density-Functional Theory”, Phys. Rev. B 75
(2007) art no 205424.
202. K. Kamiya, M. Boero, M. Tateno, K. Shiraishi and A. Oshiyama, “Possible Mechanism of Proton Transfer through Peptide Groups in the H-pathway of the Bovine
Cytochrome c Oxidase” J. Am. Chem. Soc. 129 (2007) 9663-9673.
203. K. Uchida, S. Okada, K. Shiraishi and A. Oshiyama, “Quantum Eﬀects in DoubleWalled Carbon Nanotube Capacitor”, Phys. Rev. B (2007) 76 (2007) art. no.
155436.
204. K. Takai, K. Shiraishi and A. Oshiyama, “Ge Vacancies at Ge/Si Interfaces: Stress
Enhanced Pairing Distrotion”, Phys. Rev. B 77 (2008) art no 045308.
15205. R. Scipioni, A. Oshiyama and T. Ohno, “Increased stability of C6 0 encapsulated indouble walled carbon nanotubes” Chem. Phys. Lett. 455, 88-92 (2008).
206. J.-I. Iwata, K. Shiraishi and A. Oshiyama, “Large-scale density-functional calculations on Si divacancies”, Phys. Rev. B 77, art. no. 115208 (2008).
207. S. Berber and A. Oshiyama, “Atomic and Electronic Structures of Divacancy in
Carbon Nanotubes”, Phys. Rev. B 77, art. no. 165405 (2008).
208. N. Umezawa, K. Shiraishi, Y. Akasaka, A. Oshiyama, S. Inumiya, S. Miyazaki, K.
Ohmori, T. Chikyow, T. Ohno, K. Yamabe, Y. Nara, and K. Yamada, “Chemical Controllability of Charge States of Nitrogen-Related Defects in HfOx Ny : FirstPrinciples Calculations”, Phys. Rev. B 77, art. no. 165130 (2008).
209. K. Kamiya, M. Boero, M. Tateno, K. Shiraishi and A. Oshiyama, “Possible proton transfer mechanism through peptide groups in the H-pathway of the bovine
cytochrome c oxidase” Biochemical et Biophysica Acta - Bioenergetics, 1777, S72(2008).
210. Y. Fujimoto, T. Koretsune, S. Saito, Y. Miyake and A. Oshiyama, “A new crystalline
phase of four-fold coordinated silicon and germanium” New J. Phys. 10 art. no083001 (8 pages) (2008).
211. K. Takai, K. Shiraishi and A. Oshiyama, “Generation of Acceptor Levels in Ge by
the Uniaxial Strain - A Theoretical Approach -”, ECS Trans. 16, 261-266 (2008)
212. Y. Gohda and A. Oshiyama, “Intrinsic ferromagnetism due to cation vacancies in
Gd-doped GaN: First-principles calculations”, Phys. Rev. B 78, 161201 (R) (2008).
213. T. Obata, J.-I. Iwata, K. Shiraishi and A. Oshiyama “First-Prinicple Study on Inrelated Nitride” Smiconductors”, J. Cryst. Growth 311, 2772-2775 (2009).
214. K. Kamiya, S. Yamamoto, K. Shiraishi and A. Oshiyama, “Significant Change inElectronic Structures of Heme Upon Reduction by Strong Coulomb Repulsion between Fe d Electrons” J. Phys. Chem. B 113, 6886-6872 (2009).
215. K. Kamiya, Y. Shigeta and A. Oshiyama, “Eﬀects of Hydrogen-Bonding Environments on Protonation States around Proton Transfer Pathways in Cytochrome c
Oxidase” Proc. Int Conf on Theory and Appl. of Comp. Chem. (TACC) 1102 257(2009).
216. K. Uchida and A. Oshiyama “Electronic-Structure Calculations for Carbonnanotube
Capacitor with a Dielectric Medium” Phys. Rev. B 79, 235444 (2009).
217. J.-I. Iwata, D. Takahashi, A. Oshiyama, B. Boku, K. Shiraishi, S. Okada and K.
Yabana, “A massively-parallel electronic-structure calculations based on real-spacedensity functional theory” J. Comp. Phys. 229, 2339 (2010).
218. Y. Fujimoto and A. Oshiyama, “Atomic Structures and Energetics of 90◦ Dislocation
Cores in Ge Films on Si(001)” Phys. Rev. B 81, 205309 (2010).
16

219. K. Kamiya, M. Boero, K. Shiraishi, A. Oshiyama and Y. Shigeta, “Energy Compensation Mechanism for Charge-Separated Protonation States in Aspartate-Histidine
Amino Acid Residue Pairs” J. Phys. Chem. B 114, 6567-6578 (2010).
220. M. Nishikawa, J.-I. Iwata adn A. Oshiyama, “Morphology of Vacancy Aggregatesin carbon nanotubes: Thinning Control due to Interwall Intearction” Phys. Rev. B
81, 205442 (2010).
221. Y. Gohda and A. Oshiyama, “Stabilization mechanism of vacancies in group-III
nitrides: Exchange splitting and electron transfer” J. Phys. Soc. Jpn. 79, 083705(2010).
222. K. Uchida and A. Oshiyama, “Symmetry Preserving Imperfection in Crystalline Si:
Spin and Charge of the Decavacancy” J. Phys. Soc. Jpn. 79, 093711 (2010).
223. T. Kurita, K. Uchida and A. Oshiyama, “Atomic and Electronic Structures of αAl2 O3 Surfaces”, Phys. Rev. B 82, 155319 (2010).
224. J.-I. Iwata, A. Oshiyama adn K. Shiraishi, “Large-Scale First-Principles Electronic
Structure Calculations for Silicon Nanostructures” Proc. 30th Int. Conf. Physics
on Semiconductros (Seoul, July 26 - 30, 2010).
225. Y. Gohda and A. Oshiyama, “First-principles calculations on spin polarization ofvacancies in nitride semiconductors” Proc. 30th Int. Conf. Physics on Semiconductros (Seoul, July 26 - 30, 2010).
226. K. Uchida and A. Oshiyama, “Structure, spin, and charge of decavacancy V10 incrystalline silicon” Proc. 30th Int. Conf. Physics on Semiconductros (Seoul, July
26 - 30, 2010).
227. D. Sung, J.-I. Iwata nd A. Oshiyama, “Structural stability and energy bands of Si
nanowires along [110] direction” Proc. 30th Int. Conf. Physics on Semiconductros(Seoul, July 26 - 30, 2010).
228. H. Iwai, K. Natori, K. Shiraishi, J.-I. Iwata, A. Oshiyama, K. Yamada, K. Ohmori,K. Kakushima and P. Ahmet, “Si Nanowire FET and Its Modeling” Science China
54, 1004 - 1011 (2011).
229. Y. Matsushita, K. Nakamura adn A. Oshiyama, “Comparative study of hybrid functionals applied to structural and electronic properties of semiconductors and insulators” Phys. Rev. B 84, 075205 (2011).
230. A. Oshiyama and J.-I. Iwata, “Large-scale electronic-structurte calculations fornanomaterials in density functionl theory” J. Phys: Conferenece Seris 302, 012030(2011).
231. S. Jeong and A. Oshiyama, “Selective Alignment fo Carbon Nanotubes on Supphire
Surfaces: Bond Formation between Nanotubes and Substrates” Phys. Rev. Lett.
107, 065501 (2011).
17

232. S. Kyogoku, J.-I. Iwata, and A. Oshiyama, “First-principle Study of Energy-Band
Control by Cross-Sectional Morphology in [110]-Si Nano Wires” Proc. IEEE Int.
Conf. Nanotechnology (Portland, August 2011) pp1322-1326.
233. Y. Hasegawa, J.-I. Iwata, M. Tsuji, D. Takahashi, A. Oshiyama, K. Minami, T.
Boku, F. Shoji, A. Uno, M. Kurokawa, H. Inoue, I. Miyoshi, M. Yokokawa, “Firstprinciples calculations of electron states of a silicon nanowire with 100,000 atoms
on the K computer , Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis (SC2011)234. K. Koizumi, M. Boero, Y. Shigeta and A. Oshiyama, “Self-diﬀusion in crystalline
silicon: Car-Parrinello molecular dynamics study”, Phys. Rev B 84, 205203:1-10(2011).
235. Y. Matsushita, S. Furuya and A. Oshiyama, “Floating Electron States in Covalent
Semiconductors” Phys. Rev. Lett. 108, 246404 (2012).
236. K. Koizumi, M. Boero, Y. Shigeta, and A. Oshiyama, “Microscopic Mechanisms of
Initial Oxidationof Si(100): Reaction Pathways and Free-Energy Barriers Phys.
Rev. B 85, 205314:1-4 (2012).
237. Y. Fujimoto and A. Oshiyama, “Structural Stability and Scanning Tunneling Microscopy Images of Strained Ge Films on Si(001)” Phys. Rev. B 87, 075323 (2013).
238. S. Kyogoku, J.-I. Iwata and A. Oshiyama, “Relation between nanomorphology andenergy bands of Si nanowires” Phys. Rev. B 87, 165418 (2013).
239. K. Uchida and A. Oshiyama, “New identification of Metallic Phases of In Atomic
layers on Si(111) Surfaces” Phys. Rev. B 87, 165433(2013). DOI: 10.1103/PhysRevB.87.165433
240. K. Koizumi, M. Boero, Y. Shigeta, and A. Oshiyama, “Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene” J. Phys.
Chem. Letters 4 , 1592 (2013).
241. Z.-X. Guo, S. Furuya, J.-I. Iwata and A. Oshiyama, “Absence of Dirac Electrons in
Silicene on Ag(111) Surfaces” J. Phys. Soc. Jpn. Letters 82, 063714 (2013).
242. E. K. K. Abavare, J.-I. Iwata and A. Oshiyama, “Atomic Reconstruction and Electron States at Interfaces between 3C-SiC(111) and Si(110)” Phys. Rev. B 87,
235321 (2013). DOI: 10.1103/PhysRevB.87.235321
243. Z.-X. Guo, S. Furuya, J.-I. Iwata and A. Oshiyama, “Absence and Presence ofDirac Electrons in Silicene on Substrates” Phys. Rev. B 87, 235435 (2013). DOI:
10.1103/PhysRevB.87.235435
244. Y. Hasegawa, J.-I. Iwata, M. Tsuji, D. Takahashi, A. Oshiyama, K. Minami, T.
Boku, H. Inoue, Y. Kitazawa, I. Miyoshi, M. Yokokawa, “Performance evaluation of18

ultra-largescale first-principles electronic structure calculation code on the K computer” International Journal High Performance Computing Applications, 28, 335355 (2014). online version Oct 17, 508163 (2013). DOI=10.1177/1094342013508163
245. K. Sawada, J.-I. Iwata and A. Oshiyama, “Firtst-Principles Study of Nanofacet
Formation on 4H-SiC(0001) Surface” Proc. Int. Conf. Silicon Carbide and RelatedMaterials (ICSCRM) 778-780, 201 (2013).
246. K. Uchida, Z.-X. Guo, J.-I. Iwata and A. Oshiyama, “Large-Scale Electronic-Structure
Calculations in the Real-Space Scheme: Bilayer Graphene and Silicene” Proc. JSAPMRS Joint Symposia 1595, 1190 (2013).
247. B. Enkhtaivan, M. Yoshimura, J.-I. Iwata, and A. Oshiyama, “Diameter-Selective
Alignment of Carbon Nanotubes on Si(001) Stepped Surfaces” J. Chem. Phys. 140,044713 (2014).
248. K. Sawada, J.-I. Iwata adn A. Oshiyama “Magic Angle and Height Quantization in
Nanofacets on SiC(0001) Surfaces”, Appl. Phys. Lett. 104, 051605 (2014).
249. Y. Matsushita and A. Oshiyama, “Interstitial Channels that Control Band Gaps
and Eﬀective Masses in Tetrahedrally Bonded Semiconductors”, Phys. Rev. Lett.
112, 136403 (2014).
250. Z.-X. Guo and A. Oshiyama “Structural Tristability and Deep Dirac States in Bilayer Silicene on Ag(111) Surfaces”, Phys. Rev. B 89, 155418 (2014).
251. E. K. K. Abavare, I.-I. Iwata, A. Yaya and A. Oshiyama, “Surface energy of Si(110)and 3C-SiC(111)-terminated surfaces”, Phys. Status Solidi B 251, 1408 - 1415
(2014) DOI 10.1002/pssb201350335.
252. Y.-i. Matsushita S. Furuya, and A. Oshiyama, “Electron Confinement due to Stacking Control of Atomic Layers in SiC Polytypes: Role of Floaing States and Spontaneous Polarization” J. Phys. Soc. Jpn. 83, 094713 (2014).
253. K. Uchida, S. Furuya, J.-I. Iwata and A. Oshiyama, “Atomic corrugation and electron localization due to Moiré patterns in twisted bilayer graphenes” Phys. Rev. B
90, 155451 (2014).
254. A. Oshiyama, J.-i. Iwata, K. Uchida and Y. Matsushita, “Large-Scale Real-Space
Density-Functional Calculations: Moiré-Induced Electron Localization in Graphene”
Proceedings of invited talks in 32nd International Conferene on the Physics of Semiconductors, J. Appl. Phys 117, 112811 (2015).
255. S. Suda and A. Oshiyama, “Energetics, Electron States, and Magnetization in
Nearly Zigzag-Edged Graphene Nano-Ribbons” J. Phys. Soc. Jpn. 84, 024704(2015).
256. Y. Sakai and A. Oshiyama, “Structural Stability and Energy-Gap Modulation throughAtomic Protrusion in Freestanding Bilayer Silicene” Phys. Rev. B 91, 201405(R)(2015).
19

257. K. Sawada, J.-I. Iwata and A. Oshiyama, “Origin of Repulsive Interactions between
Bunched Steps on Vicinal Solid Surfaces” e-Journal of Surf. Sci Technol. 13, 231234 (2015).
258. Z.-X. Guo and A. Oshiyama, “Crossover between silicene and ultra-thin Si atomic
layers on Ag (111) surfaces” New J. Phys. 17, 045028 (2015).
259. Y. Sugihara, K. Uchida and A. Oshiyama, “Electron and Hole Confinement inHetero-Crystalline SiC Superlattice” J. Phys. Soc. Jpn. 84, 084709 (2015).
260. Y. Sakai and A. Oshiyama, “Electron doping through lithium intercalation to interstitial channels in tetrahedrally bonded SiC” J. Appl. Phys. 118, 175704 (2015).
261. Z.-X. Guo, Y.-Y. Zhang, H. Xiang, X.-G. Gong and A. Oshiyama, “Structural
evolution and optoelectronic applications of multilayer silicene” Phys. Rev. B, 92,201413(R) (2015).
262. E. K. K. Abavare, K. Uchida, G. K. Nkrumah-Buandoh, C, A. Yaya, and A. Oshiyama, “Indirect phase transition of TiC, ZrC and HfC crystal structures” Phys,.
Sta. Solidi B 253, 1177 (2016).
263. J.-I. Iwata, C. Shinei and A. Oshiyama, “Density-Functional Study of Atomic andElectronic Structures of Multivacancies in Silicon Carbide” Phys. Rev. B 93, 125202(2016).
264. K. Sawada, J.-I. Iwata adn A. Oshiyama, “Spontaneous Appearance of Low-dimensional
Magnetic Electron System on Semiconductor Nanostructures”, Phys. Rev. B 93,235421 (2016).
265. B. Enkhtaivan and A. Oshiyama, “Multistep Atomic Reaction Enhanced by an
Atomic Force Microscope Probe on Si (111) and Ge(111) Surfaces” Phys. Rev. B
94, 085416 (8 pages) (2016).
266. B. Enkhtaivan and A. Oshiyama, “Atomic Force Microscope manipulation of Ag
atom on the Si(111) surface” Phys. Rev. B 95, 035309 (2017).
267. H. Nishi, Y-i. Matsushita, A. Oshiyama, “Band-unfolding approach to moiréinduced band-gap opening and Fermi-level-velocity reduction in twisted bilayer
graphene” Phys. Rev. B (2017) 95, 085420 (2017).
268. H. Li, Y.-i. Matsushita, M. Boero and A. Oshiyama, “First-Principles Calculations
that Clarify Energetics and Reactions of Oxygen Adsorption and Carbon Desorption
on 4H-SiC (112̄0) Surface”, J. Phys. Chem. C 121, 3920 - 3928 (2017).
269. F. Imoto, J.-I. Iwata, M. Boero, A. Oshiyama, “Microscopic Mechanisms of InitialFormation Process of Graphene on SiC(0001) Surfaces: Selective Si Desorption from
Step Edges” J. Phys. Chem. C 121, 5041 - 5049 (2017).

20

270. Y.-i. Matsushita1 and A. Oshiyama, “Comprehensive study on band-gap variationsin sp3 -bonded semiconductors: roles of electronic states floating in internal space”
J. Phys. Soc. Jpn 86, 054702 (2017).
271. B. Enkhtaivan, Y. Sugimoto and A. Oshiyama,“First-principles study of lateralatom manipulation assisted by structural relaxation of a scanning tip apex” Phys.
Rev. B 96, 155417 (2017). October 6272. Y.-i. Matsushita and A. Oshiyama, “A novel intrinsic interface state controlled
by atomic stacking sequence at interface of SiC/SiO2 ” Nano Lett. 17, 6458-6463(2017). September 12273. J.-I. Iwata, Y.-i. Matsushita, H. Nishi, Z.-X. Guo, and A. Oshiyama, “Mining singleelectron spectra of the interface states from a supercell band structure of silicene onan Ag(111) substrate with band-unfolding methodology” Phys. Rev B 96,235442(2017). December 29274. Y.-i. Matsushita, H. Nishi, J.-i. Iwata, T. Kosugi and A. Oshiyama, “Unfolding energy spectra of double-periodicity two dimensional systems: twisted bilayer
graphene and MoS2 on graphene” Phys. Rev. Materials 2, 010801 (R) (2018).
January 25
275. A. Nakamura, T. Shimojima, M. Matsuura, Y. Chiashi, M. Kamitani, H. Sakai, S.
Ishiwata, H. Li, A. Oshiyama and K. Ishizaka, “Evaluation of photo-induced shear
strain in monoclinic VTe2 by ultrafast electron diﬀraction” Appl. Phys. Exp. 11,092601 (2018).
276. Y.-i. Matsushita and A. Oshiyama, “Structural stability and energy levels of carbonrelated defects in amorphous SiO2 and its interface with SiC”, Jpn. J. Appl. Phys.
57, 125701 (2018).
277. T. Kobayashi, Y.-i. Matsushita, T. Okuda, T. Kimoto and A. Oshiyama, “Microscopic mechanism of carbon annihilation upon SiC oxidation due to phosphorous
treatment: Density functional calculations combined with ion mass spectrometry”
Appl. Phys. Exp. 11, 121301 (2018).
278. K. M. Bui, J.-I. Iwata, Y. Kangawa, K. Shiraishi, Y. Shigeta, and A. Oshiyama,“Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen
Incorporation in Epitaxial Growth of Gallium Nitride” J. Phys. Chem. C 122,
24665 - 24671 (2018).
279. K. M. Bui, J.-I. Iwata, Y. Kangawa, K. Shiraishi, Y. Shigeta, and A. Oshiyama,“First-Principle Study of Ammonia Decomposition and Nitrogen Incorporation on
the GaN Surface in Metal Organic Vapor Phase Epitaxy” J. Cryst. Growth 507,
421-424 (2019)280. T. Kobayashi, Y.-i. Matsushita, T. Kimoto and A. Oshiyama, “Structural determination of phosphosilicate glass based on first-principles molecular dynamics
calculation” Jpn. J. Appl. Phys. 58, 011001 (2019). .
21

281. K. Seino and A. Oshiyama, “Energetics of the surface step and its morphology on
the 3C-SiC(111) surface clarified by the density-functional theory” Appl. Phys.
Exp. 13, 015506 (2020).
282. K. Seino and A. Oshiyama, “Microscopic Identification of Surface Steps on SiC
by Density-Functional Calculations” Proc. Int. Conf. SiC Related Materials (ICSCRM2019) (September 2019, Kyoto) Mater. Sci. Forum 1004, pp145 (2020).
283. K. M. Bui, M. Boero, K. Shiraishi and A. Oshiyama, “A two-dimensional liquidlike phase on Ga-rich GaN (0001) surfaces evidenced by first principles molecular
dynamics” Jpn. J. Appl. Phys. 59, SGGK04 (2020).
284. F. Shintaku, D. Yosho, Y. Kangawa, J.-I. Iwata, A. Oshiyama, K. Shiraishi, A.
Tanaka aand H. Amano, “Computational study of oxygen stability in vicinal m(1010)-GaN growth by MOVPE” Appl. Phys. Exp. 13, 055507 (2020)
285. K. Seino and A. Oshiyama, “Density-Functional Calculations for Structures andEnergetics of Atomic Steps and their Implication for Surface Morphology on Si-face
SiC Polar Surfaces” Phys. Rev B 101, 195307 (2020).
286. D. Yosho, F. Shintaku, Y. Inatomi, Y. Kangawa, J.-I. Iwata, A. Oshiyama, K.
SHiraishi, A. Tanaka aand H. Amano, “Oxygen incorporation kinetics in vicinalm(10-10)-GaN growth by MOVPE” Phys. Sta. Solidi - Rapid Res. Lett. 2000142(2020).
287. K. Chokawa, T. Narita, D. Kikuta, T. Kachi, K. Shiozaki, A. Oshiyama and K. Shiraishi, “Absence of oxygen-vacancy-related deep levels in amorphous (Al2 O3 )1−x (SiO2 )x :First-principles exploration of gate oxides in GaN-based devices” Phys. Rev. Applied 14, 014034 (2020).
288. Y.-i. Matsushita and A. Oshiyama, “Mechanisms of initial oxidation of 4H-SiC(0001) and (0001̄) surfaces unraveled by first-principles calculations” arXiv:1612.00189(B) Review Papers and Books
1. 押山淳, 上村洸, “金属ポリマー (SN)x の電子構造と物性”，固体物理 (アグネ, 東京),
16 (1981) 317-328.
2. H. Kamimura and A. Oshiyama, “Band Structures and Electronic Properties ofMetallic Polymer (SN)x and Its Intercalates (SNBry )x” in Theoretical Aspects ofBand Structures and Electronic properties of Pseudo-One-Dimensional Solids, editor
H. Kamimura ( D. Reidel, 1985 ) p123-162.
3. 押山淳, “Si 中の点欠陥と原子拡散の理論”, 固体物理 (アグネ, 東京) 20 (1985) 274281.
4. 押山淳, “半導体中の点欠陥の微視的構造と電子状態：理論的アプローチ” 応用物理
(応用物理学会）57 (1988) 1284-300.
22

5. 押山淳, “原子拡散の微視的機構：計算物理のアプローチ”，Future Fabrication Technology for Next-Generation LSI （リアライズ社, 東京, 1988) p133-40.
6. 押山淳,“点欠陥と不純物の拡散と電子構造” 「コンピューターによるシリコンテクノロジー」, 山本良一編 ( 海文堂, 東京, 1990 ) p1-18.
7. A. Oshiyama and Y. Miyamoto, “Initial Stage of Oxidation of Silicon: A State-ofthe-Art Calculation”, in New Horizons in Low-Dimensional Electron Systems editedby H. Aoki, M. Tsukada, M. Schluter and F. Levi ( Kluwer Academic Publishers,1991) p319-35.
8. 宮本良之, 押山淳, “SiO2 /Si 界面における Si 2p 状態の結晶場による分裂”，固体物
理 ( アグネ, 東京 ) 26 (1991) 483-8.
9. 押山淳,“サッカーボール固体 C60 の凝集と電子状態”，パリティ( 丸善, 東京） Vol
6, No 10, (1991) p46-49.
10. 斎藤晋, 押山淳, “C60 と Kx C60 の凝集機構と電子状態”，日本物理学会誌 47 (1992)
227-230.
11. 押山淳, 杉野修，“半導体中の点欠陥：構造、拡散、電子状態”，固体物理 ( アグネ,東京 ) 27 (1992) 465-476.
12. 押山淳,“局所密度汎関数法の成功と限界”, 固体物理特別号
中のダイナミクス” ( アグネ, 東京 ) (1993) p9-14.

“電子励起非平衡固体

13. A. Oshiyama, S. Saito, N. Hamada and Y. Miyamoto, “Electronic Structures of
C60 Fullerides and Related Materials”, in The Fullerenes edited by H. W. Kroto,
J. F. Fischer, and D. E. Cox (Pergamon 1993) p287-302.
14. 押山淳,“吸着と解離の理論” 「表面科学入門」塚田捷 他編 ( 丸善, 東京, 1995) p72-82.
15. 押山淳, “Elementary Atomic Reactions and Thin Film Morphology” 日本結晶成長学会誌 23 (1996) p23-p29.
16. 押山淳, “原子拡散の第一原理計算” ブレークスルー, (リアライズ社, 東京, 1996).
17. 押山淳, “Si 中の原子空孔” 応用物理 ( 応用物理学会 ) 66 (1997) 678-684.
18. 押山淳, “First-Principles Calculations for Clarifying Growth Mechanisms of Semiconductors” 表面科学 19 (1998) pp41-46.
19. 押山淳, “原子拡散の微視的機構” 応用物理 ( 応用物理学会 ) 68 (1999) 1167-1170.
20. A. Oshiyama and S. Jeong, “Step Structures and Group IV Adatom Diﬀusion on
Hydrogenated Si(100) Surfaces” 表面科学 20 (1999) 690-695.
21. 押山淳, “半導体エピタキシャル成長の第一原理計算” 日本物理学会誌 54 (1999) 954961.

2322. 押山淳, “水素化 Si(100) での Si アドアトムの吸着と拡散” 「自己組織化プロセス技術」 （培風館、1999 ）p59 - p69.
23. 岡田 晋、押山 淳、斎藤 晋 “カ−ボンナノチュ−ブにおける自由電子的状態：固体
ナノチュ−ブとフラレン内包チュ−ブ” 固体物理（アグネ, 東京）36(2001) 851.
24. 押山 淳，“計算物質科学： 量子論に基づくシミュレ−ション”, 計測自動制御学会誌
41 (2002) 875-880.
25. 白石 賢二，岩田 潤一，押山 淳 “第一原理計算による ZrB2 基板上 GaN エピタキ
シャル成長の理論的研究” 日本結晶成長学会誌 30 (2003) 68-72.
26. M. Boero and A. Oshiyama “First-Principles Molecular-Dynamics Calculations for
Catalytic Reactions of RNA” 固体物理 (アグネ, 東京）39 (2004) 178.
27. 岡田晋、白石賢二、押山淳 “Si ダングリングボンドネットワークにおける磁性の理論 ” 表面科学 26 (2005) 22-28.
28. 押山淳, 物理学大辞典 （朝倉書店、2005 年） 第 11 章「固体」.
29. 押山淳, “計算機で探るナノの世界” 「物理学の挑戦」日本物理学会編（相原博昭、
大橋隆哉、押山淳） （日本評論社, 2006）.
30. A. Oshiyama and S. Okada, “Magnetism in Nanometer-scale Materials that Contain
No Magnetic Elements” in Carbon Based Magnetism, edited by T. Makarova and F.
Palacio ( Elsevier, 2006).
31. 押山淳, “計算科学で探索するナノ・バイオの世界” 物性研究 87, 664-725 (2007).
32. 宮崎剛、押山淳, “電子状態の第一原理計算の現状と課題：大規模系への対応の現状と課題” 日本物理学会誌, 64, 248-255 (2009).
33. A. Oshiyama and S. Okada, “Roles of Shape and Space in Electronic Propertiesof Carbon Nanomaterials”, in Oxford Handbook of Nanoscience and Technology
Volume 2, pp 94 - 140 (Oxford University Press, 2009).
34. 合田義弘, 押山淳, 常行真司, “磁性元素が関与しない磁性？ 界面・点欠陥の役割を予測” 日本物理学会誌, 66, 836 (2011).
35. （編集）宇川彰、押山淳、小柳義夫、杉原正顯、住明正、中村春木、岩波講座「計算科学」全 6 巻・別巻 1 (2012、岩波書店)
36. 押山淳他、計算と物質（岩波講座「計算科学」第 3 巻） (2012、岩波書店).
37. 押山淳、“第一原理に基づく物質計算の現状と展望” 日本シミュレーション学会誌
31, 11 (2012).
38. 岩田潤一、古家真之介、押山淳、“実空間密度汎関数法コード RSDFT による大規模第一原理計算” 計算工学 17, 22 (2012).

24

39. 古家真之介、岩田潤一、長谷川幸宏、松下雄一郎、押山淳、賀谷信幸、「シリコンナ
ノワイヤのシミュレーションとπ-CAVE システムによる可視化」、可視化情報学会
誌，32, 138-143 (2012).
40. 押山淳, “結晶性半導体エピタキシャル成長の量子論” ポストシリコン半導体：ナノ成膜ダイナミクスと基板・界面効果, （エヌ・ティー・エス、2013）pp32 - pp42.
41. B. Mauro and A. Oshiyama, “Car-Parrinello Molecular Dynamics”, Encyclopedia of
Nanotechnology, Chapter (Springer 2015).
42. 押山淳、“計算科学から迫る材料研究の現状と展望”、機能材料（シーエムシー出版）
36 No. 9 pp4 - pp10 (2016).
43. 押山淳、東京大学工学教程「量子力学 II」（2019 年、丸善出版）.

(C) Invited Talks
1. 押山淳, “Electrical Resistivity due to Electron-Electron Umklapp Scattering in
Quasi-One-Dimensional Conductors”, 日本物理学会第 34 回年会 (大阪大学, 1979).
2. R. Car, P. J. Kelly, A. Oshiyama and S. T. Pantelides, “Atomic Diﬀusion in Silicon”,
17-th Int. Conf. Physics Semiconductors, San-Francisco (1984).
3. 押山淳, “Theory of Atomic Diﬀusion in Silicon”, 日本物理学会第 40 回年会 (京都大学, 1985).
4. 押山淳, “Undrestanding and Finding of Phenomena Related to Design of New Materials”, 日本物理学会 (広島大学, 1988).
5. 押山淳, “Mechanisms of Self-Diﬀusion in Silicon” 日本物理学会 (大阪大学, 1990).
6. A. Oshiyama, “Microscopic Theory of Oxidation of Si and Formation of Si/SiO2
Interface”, Int. Workshop on Computational Materials Science, Tsukuba (1990).
7. 斎藤晋, 押山淳, “Electron States of C60 ”, 日本物理学会 (北海道大学, 1991).
8. 斎藤晋, 押山淳, “Electronic Structure and Superconductivity of Alkali-doped C60 ”,
日本物理学会 (北海道大学, 1991).
9. A. Oshiyama, “Atomic Structure, Electron States and Superconductivity of C60
Fullerides”, Sympo. Theoretical Solid State Physics (Korea, 1992).
10. A. Oshiyama, Y. Miyamoto and M. Hane, “Microscopic Calculation for the Initial
Stage of Silicon Oxidation”, International Workshop on Science and Technology for
Surface reaction Process (Takehashi, Tokyo, 1992).
11. 押山淳, “Microscopic Mechanisms of Atomic Diﬀusion in Si under Pressure”, 日本
物理学会 (慶應大学, 1992).
25

12. 押山淳, “Mechanisms and Controle of Impurity Diﬀusion in Si”, 応用物理学会学術講演会 (日本大学, 1992).
13. 押山淳, “Microscopic Theory of Initial Stage of Silicon Oxidation”, 応用物理学会学術講演会 (日本大学, 1992).
14. S. Saito and A. Oshiyama, “Electronic Structure and Supeconductivity of Fullerenes
and Fullerides”, 181st Electrochemical Society Meeting (St Louise, 1992).
15. A. Oshiyama, “Electronic Structure of C60 and Related Materials”, US/Japan Seminar on Electronic Structure and Fermiology of High Tc Superconductors (Sendai,
1992).
16. (Plenary) S. Saito, A. Oshiyama, Y. Miyamoto, N. Hamada and S. Sawada, “Cohesion, Electron States and Superconductivity of Fullerenes and Fullerides”, 21stInt. Conf. Physics of Semiconductors (Beijing, 1992).
17. N. Hamada, S. Sawada and A. Oshiyama, “Carbon Nanotubes: Electronic Structure”, MRS Fall Meeting (Boston, 1992).
18. A. Oshiyama, “Ab-initio Approach to Atomic and Electronic Structures of Materials: From C60 to Silicon”, 2’nd Int. Conf. on Computer Applications to Materials
and Molecular Science and Engineering (CAMSE) (September 1992, Yokohama).
19. (Plenary) A. Oshiyama, ”Electronic Structure and Superconductivity of C60 Fullerides”, 5th Asia-Pacific Physics Conference (Kuala Lumpur, August 1992).
20. A. Oshiyama, “C60 as a Superatom: Electronic Structure of Doped Fullerides”,
182nd Electrochemical Society Meeting (Tronto, 1992).
21. A. Oshiyama, “Conjugate-Gradient Total-Energy Minimization: Defects in Silicon”,
15th Taniguchi Symp. on Interatomic Potential and Structural Stability (Shima,1993).
22. Y. Miyamoto, A. Oshiyama, N. Hamada, and S. Saito, “Electronic Structure of
Doped Solid C60 ” TMS Conference (Denver, 1993).
23. A. Oshiyama, “Total-Energy Electronic-Structure Calculations: From Si to Carbon
60” 6th Brazilian School on Semiconductor Physics (Sao Carlos, July 1993).
24. A. Oshiyama, “Covalency, Elasticity and Electron Correlation in Si Vacancies” 6thInt. Workshop on Slow-Positron Beam Technology for Solids and Surfaces (Makuhari,
Japan 1994).
25. 押山淳, “Structures of Steps and Appearance of facets on Si(100)”, 応用物理学会学術講演会 (名城大学, 1994).
26. 押山淳, “Theory of Atomic Reactions on Semiconductor Surfaces”, 日本物理学会第51 回年会 (金沢大学, 1996).
26

27. 押山淳, “As a Theorist” 日本物理学会第 51 回年会格子欠陥分科シンポジウム (金沢大学, 1996).
28. A. Oshiyama, “Microscopic Surface Structures and Macroscopic Thin-Film Morphology in Semiconductor Epitaxial Growth” 8-th International Conference on Solid
Films and Surfaces (Osaka, Japan; July, 1996).
29. A. Oshiyama, “LDA Approach to Understanding of Mechanisms of Semiconductor
Epitaxial Growth” 2’nd International Symposium on Controle of Semiconductor
Interfaces ( Karuizawa, Japan; October, 1996 ).
30. 押山淳, “Bistability of Oxygen Vacancy in SiO2 and its degradation” 日本物理学会 (神戸大学, 1997).
31. A. Oshiyama, “First Principles Calculations on Vacancies in Silicon” Proc. Kazusa
Akademia Park Forum on Science and Technology of Silicon Materials ( Chiba,
November 1997).
32. A. Oshiyama, “Complex Diﬀusion Mechanisms of Si Adatom on HydrogenatedSi(100)” Int. Workshop on Large-Scale Quantum Simulations: Total Energy andForce Methods” (Tsukuba, January 1998).
33. A. Oshiyama, “Density-Functional Calculations for Semiconductor Epitaxial Growthand for Defects in Materials” APCTP/ICTP Joint International Conference on
Highlights in Condensed Matter Physics ( Seoul, June 1998).
34. A. Oshiyama, “Do First-Principles Calculations Work in Development of Materials”
17’th Electronic Materials Symposium ( Sizuoka, July 1998 ).
35. 押山淳, “Hydrogen in Si Epitaxial Growth: Energetics and Kinetics” 応用物理学会
第 59 回学術講演会 ( 広島大学, 1998).
36. 押山淳, “Hydrogenated Si Surfaces: Diﬀusion and Dynamics” 日本物理学会 ( 琉球大学, 1998).
37. A. Oshiyama, “Mechanisms of Semiconductor Epitaxial Growth: Approach from theFirst-Principles Calculations” NCCG-30 ( Japanese Association for Crystal Growth), ( Fukuoka, Japan, 1999).
38. J. Jeong and A. Oshiyama, “Microscopic Mechanisms of B Diﬀusion in Si” 2’nd
Korean-Japan Joint Workshop on Electronic Structure Calculations ( Seoul, 1999).
39. A. Oshiyama, “Ga Wires on Si(100) Surfaces: Possible Ferromagnets on Semiconductors” 5th Symposium on the Physics and Application of Spin-related Phenomena
in Semiconductors ( Sendai, Japan, 1999).
40. S. Jeong and A. Oshiyama, “Mechanisms of Epitaxial Growth on Si(100) Surfaces”
8-th Asia Pacific Physics Conference, ( Taipei, 2000 ).

27

41. (plenary) A. Oshiyama, “First-Principles Calculations for Mechanisms of Semiconductor Epitaxial Growth” 13-th Int. Conf. on Crystal Growth ( Kyoto, 2001)
42. A. Oshiyama, “Prediction of Electronic Properties of Carbon-Based Nanostructures” Tsukuba Symposium on Carbon Nanotube ( Tsukuba, October 2001).
43. A. Oshiyama, “Prediction of Electronic Properties of Carbon-Based Nanomaterials”
International Workshop on Materials Simulation ( Shonan, Japan, November 2001).
44. 押山淳, “炭素ベ−スナノ構造の新物性：ピ−ポッドとフレ−ク” 第 22 回フラレン総合シンポジウム (岡崎、2002 年 1 月）.
45. A. Oshiyama, “New Properties of Carbon-Based Nanostructures: Tubes, Peapods
and Flakes” 16th International Winterschool on Electronic Properties of Novel Materials ( Kirchberg/Tirol, Austria, March 2002).
46. A. Oshiyama, “Prediction of New Properties of Nanoscale Materials” FIMS/ITNs2003 ( 2nd International Symposium on Future-Oriented Interdisciplinary Materials Science / 1’st International Tsukuba Symposium on Nanoscience) ( Tsukuba,
November 2003).
47. A. Oshiyama, “Density Functional Approach to Hard and Soft Naonomaterials”
ICTP Asian/Pacific Regional School on Electronic Structure Methods and Their
Applications (Beijin, July 2004).
48. 押山淳, “Behavior of Oxygen Atoms and Bond Formation in SiO2 : Free Energy
Molecular Dynamics Approach” 日本物理学会 (青森大学, 2004).
49. A. Oshiyama, “Nano-shapes and Electronic Properties of Carbon Materials” 12th
International Workshop on Computational Physics and Materials Science: Total
Energy and Force Methods (ICTP, Trieste, Italy; January, 2005)
50. M. Boero, A. Oshiyama, P. L. Silvestrelli and K. Murakami, “First-principle molecular dynamics study of bond disruption and formation in SiO2 upon irradiation”,
23’rd Int. Conf. Defects in Semiconductors (Awaji, July, 2005).
51. 押山淳, 「SiO2 へのレーザー照射効果」日本物理学会秋季大会シンポジウム「電子励起と不純物ダイナミクスのコントロール」（2005 年 9 月、同志社大学）
52. 押山淳, 「ナノ・バイオ物質における密度汎関数法計算」 計算科学の基盤技術とその発展：RIMS 研究集会（2005 年 12 月、京都大学）「ナノ・バイオ物質での密度汎関数法計算：現象の微視的機構と予測」ナノ
53. 押山淳，学会第４回大会 （2006 年 5 月，京都大学）

54. A. Oshiyama, “Prediction of Atomic and Electronic Structures of Hybrid Materials
with Carbon Nanotubes” International Workshop on Computational Challenges andTools for Nanotubes (Nagano, June, 2006)28

55. A. Oshiyama, “Atomic and Electronic Structures of Carbon nanotubes on Si and
Metal Surfaces” 9th Asian Workshop on First-Principles Electronic-Structure Calculations (Seoul, November, 2006).
56. A. Oshiyama, “Carbon Nanotube and its Hybrid Structures” 2nd Int. Symposium on Nanometer-Scale Quantum Physics (nanoPHYS07), (Tokyo, January 24-26,
2007)
57. 押山淳、“密度汎関数理論によるナノ・バイオ計算”, Supercomputer Workshop 2007
計算分子科学の 30 年と将来、（自然科学研究機構, 2007 年 2 月）
58. 押山淳, “Current Stage of the Density Functional Approach Toward Atom Dynamics upon electron Excitation” 日本物理学会 2007 年春季大会シンポジウム「AtomDynamics and Formation of Nano-objects by Electronic Excitation」（2007 年 3 月、鹿児島大学）
59. A. Oshiyama, “Proton Transfer in Cytochrome c Oxidase using CPMD + Metadynamics” Roberto Car 60th Birthday Symposium (Trieste, June 21-23, 2007)
60. A. Oshiyama, “Density-Functional Approach to Nano- and Bio-Materials” ICYS(NIMS)ICMR(UC Santa Barbara) Summer School on Nanomaterials (Tsukuba, July 23-28,
2007)
61. A. Oshiyama, “Microscopic Mechanisms of Proton Transfer in Cytochrome c Oxidase: Car-Parrinello Metadynamics Approach” Handai Nanoscience and Nanotechnology International Symposium (Osaka, September 26-28, 2007)
62. A. Oshiyama, “Large-scale Density-Functional Calculations using Real-Space ParallelComputation Technique”, 1st Int. Conf. of The Grand Challenge to Next-Generation
Integrated Nanoscience (June 3 - 7, 2008, Tokyo)
63. Y. Fujimoto, T. Korestune, S. Saito, T. Miyake, and A. Oshiyama, “Structural andelectronic properties of new crystalline phase of Si and Ge”, International Conferenceon Quantum Simulatiors and Design, (2008/6/2, Tokyo)
64. A. Oshiyama “Cation Vacancies in Nitride Semiconductors: A Possibility of Intrinsic
Ferromagnetism”, JST-DFG Workshop on Nanoelectronics, (January 21-23, 2009,
Kyoto).
65. A. Oshiyama, “Real-Space Density-Functional-Theory Scheme and its Application
to Large Systems”, Supercomputing in Solid State Physics, (February 16 -1 9, 2009,
Kashiwa, Chiba).
66. 押山淳, “ナノ構造体の面白さ - 電子論による機能探索” 第 56 会応用物理学関係連合講演会シンポジウム「ポストスケーリング時代をデバイス・物性物理から斬る −これが半導体デバイスの未来像だ−」（2009 年 3 月、筑波大学）
67. A. Oshiyama, “Intrinsic Ferromagnetism due to cation Vacancies in Nitride Semiconductors”, Scientific Symposium Honoring Sok Pantelides - Recent Advances inMaterials Physics, (April 3 - 5, Vanderbilt University, USA)29

68. A. Oshiyama, “Large-Scale Density-Functional Calculations for Atomic and Electronic Structures of Si Nanowires” PICE International Symposium on Silicon Nano
Devices in 2030: Prospects by World’s Leading Scientists (October 13-14, 2009,
Tokyo, Japan).
69. A. Oshiyama, “Large-Scale Density Functional Calculations for Silicon and Carbon
Nanostructures”, Conference on Computaional Physics 2009 (Kaoshing, Taiwan,
December 15 - 19, 2009)
70. A. Oshiyama, “Large-Scale Density Functional Calculations in Real Space Scheme”,
Int. Workshop on Computational Physics and Materials Sciences: total energy andforce method (Shanghai, January 7 - 9, 2010)
71. A. Oshiyama, “Current Status of Density-Functional-Theory-Based Calculations for
Nano- and Bio-Materials”, Int. Sympo. “Nanoscience and Quantum Physics 2011”(Tokyo, January 26-28, 2011).
72. 押山淳, “励起ナノプロセス入門 - 第一原理計算” 第 48 回応用物理学会スクール（2011年 8 月 29 日、山形大学）
73. 押山淳, “PACS-CS における物性物理学研究” 第 2 回「学際計算科学による新たな知の発見・統合・創出」シンポジウム （2011 年 9 月 1 日、筑波大学）
74. 押山淳, “コンピューティクスによる物質デザイン：RSDFT を例として” 東京大学
物性研究所計算物質科学研究センター第 1 回シンポジウム （2011 年 9 月 12-13 日、
東京大学）
75. A. Oshiyama, “Materials Design through Computics: nanowires and Nanotubes”
Inernational Focus Workshop on Quantum Simulations and Design (September 27,
2011, Dresden, Germany)
76. 押山淳, “コンピューティクスによる物質デザイン：RSDFT を中心に” 次世代ナノ統合シミュレーションソフトウェアの研究開発プロジェクト第 6 回公開シンポジウ
ム （2012 年 3 月 5-6 日、神戸ポートアイランドセンター）
77. A. Oshiyama, “Materials Design through Computics: Nanostructures of Silicon andCarbon” 10th Int. Meeting on High Peformance Computing for Computational
Science (VECPAR2012), July 17-20, 2012, Kobe, Japan).
78. A. Oshiyama, “Real-Space Density-Functional Approach to Electronic Properties ofNanostructures” Conference on Computaional Physics, (October 14-18, 2012, Kobe,
Japan)
79. A. Oshiyama, “Materials Design through Computics: Large-Scale Density-Functional
Calculations for Nanomaterials in the Real-Space Scheme” Int. Summer School on
HPC Challenges in Computational Sciences (New York City, USA, June 2013).
80. A. Oshiyama, “Large-Scale Density-Functional Calculations in the Real-Space Scheme:
Graphene and Silicene” 7th Conf. Asian Consortium on Comnputational Materaisl
Science (ACCMS7) (Nakhon Ratchasima, Thailand, July 2013).
30

81. Z.-X. Guo, J.-I. Iwata and A. Oshiyama “Large-Scale Calculations in the Real-Space
Scheme: Absence and Presence of Dirac Electrons in Silicene” 22th Int. Materials
Research Congress (IMRC) 2013 (Cancun, Mexico, August, 2013)
82. A. Oshiyama “Large-Scale Electronic-Structure Calculations in the Real-Space Scheme:
Bilayer Graphene and Silicene” 2013 JSAP-MRS Joint Symposia (Kyoto, September, 2013).
83. A. Oshiyama, “Large-Scale Real-Space Density-Functional Calculations: MoiréInduced Electron Localization in Graphene and Floating States in SiC” 32nd International Conferene on the Physics of Semiconductors (Austin, Texas, USA, August2014).
84. A. Oshiyama, “Static and Dynamical Density-Functional Calculations for NanoMaterials: Moiré-Induced Electron Localization in Graphene and Laser-Triggered
Crystallization in SiO2” MANA International Sympsoium 2015 (March 11 - 13,2015, Tsukuba, Japan)
85. A. Oshiyama, “Large-Scale Static and Dynamic Density-Functional Calculations ina Real-Space Scheme: New Physical Properties of Two-Dimensional Systems” The
Platform for Advanced Scientific Computing Conference (PASC17), (June 25 - 28,
2017, Lugano, Switzerland)
86. A. Oshiyama, “Computics approach to power semiconductors: Reactions in GaN
epitaxial growth and carrier traps near SiC/SiO2 Interfaces” 37th Electronic Materials Symposium (October 10 - 12, 2018, Nagahama, Shiga, Japan).
87. A. Oshiyama, “Electronic Properties of Nanometer-Scale Surfaces and Interfaces
through Computics Approach” The Japan Society of Vacuum and Surface Science
Meeting (Nov 19-21, 2018, Kobe, Japan).
88. A. Oshiyama, “Large-scale density-functional calculations in real space and its application to bilayer graphene and semiconductor epitaxial growth” American PhysicalSociety March Meeting (March 4-8, 2019, Boston, USA).
89. A. Oshiyama, “Computics Approach toward Clarification of Atomic Reactions during Epitaxial Growth of GaN” Int. Conf. Simulation of Semiconductor Processes
and Devices (SISPAD) (September 23 - October 6, 2020, All-Virtual Conf)(D) Others
1. 押山淳 他 “計算物理の目指すもの”，固体物理 ( アグネ, 東京 ), 25 (1990) 13-21.
2. 押山淳 他 “基礎研究の現状” 応用物理 ( 応用物理学会 ) 60 (1991) 346-357.

(E) 受賞31

1. 押山淳 他, ACM Gordon Bell Prize (peak performance) 2011 年 “First Principles
Calculations of Electronic States of a Silicon Nanowire with 100,000 atoms on the
K computer”(F) 新聞報道
1. 読売新聞（2011 年 11 月 18 日）： スパコン「京」に最高栄誉のゴードン・ベル賞”,
朝日新聞（2011 年 11 月 18 日）： スパコン「京」にゴードン・ベル賞 実計算でも最速証明”、毎日新聞（2011 年 11 月 18 日）： スパコン「京」が米国計算機学会のゴードン・ベル賞受賞”、ゴードンベル賞関連は、上記以外に日本経済新聞、産経新
聞、日刊工業新聞等に掲載。

32