Summary of Research Project Results Under the JSPS FY2000
"Research for the future Program"



1.Research Institution University of Tsukuba
 
2.Research Area Physical and Engineering Science
 
3.Research Field Atomic-scale Surface and Interface Dynamics
 
4.Term of Project FY1996〜FY2000
 
5.Project Number 96P00203
 
6.Title of Project First-Principles Quantum Theoretical Approach and Microscopic Simulation

7.Projetct Leader
Name Institution,Department Title of Position
OSHIYAMA, ATSUSHI INSTITUTE OF PHYSICS, UNIV OF TSUKUBA PROFESSOR

8.Core Members

Names Institution,Department Title of Position
TSUNEYUKI, SHINJI ISSP, UNIV OF TOKYO ASSOCIATE PROFESSOR
TSUKADA, MASARU DEPARTMENT OF PHYSICS, UNIV OF TOKYO PROFESSOR
SAITO, SUSUMU DEPARTMENT OF PHYSICS, TOKYO INST TECH PROFESSOR

9.Cooperating Researchers

Names Institution,Department Title of Position
SHIRAISHI, KENJI INSTITUTE OF PHYSICS, UNIV OF TSUKUBA ASSOCIATE PROFESSOR
ITO, TOMONORI FACULTY OF ENGINEERING MIE UNIV PROFESSOR
NAKAYAMA, TAKASHI DEPARTMENT OF PHYSICS, CHIBA UNIV PROFESSOR

10.Summary of Research Results

The project has started in 1996 FY with the aim (1) to clarify dynamics on surfaces and at interfaces and then (2) to obtain basic knowledge of fabricating new materials with fascinating properties. The approach we have adopted is the first-principles total-energy calculations and subsequent microscopic simulations. The results are categorized in the following 5 groups. 1. Surface & Interface Dynamics based on the First-Principles Calculations: We have revealed atomic processes of adatom-adosorption, diffusion and incorporation into thin films of Si and GaAs, which are the elementary processes of epitaxial growth. We have also clarified atomic processes of Si oxidation. 2. Microscopic Simulations: On the basis of the results 1, we have performed the simulation for semiconductor epitaxial growth and for Si oxidation. We have resolved, for instance, a problem in oxidation speed of ultra-thin films. 3. Physical Properties of Surfaces and Interfaces: We have clarified a relation between the leakage current in ultra-thin SiO2 and the oxygen vacancy in the material. We have also provided a mechanism for the improvement of electric properties upon incorporation of N and H in SiO2. We have predicted a possibility of nano-meter scale magnet on surfaces using non-magnetic elements alone. 4. Exploration of New Materials: We have predicted new conductors using carbon nanotubes and fullerenes. It is found that the property is closely related to structural uniqueness of the materials. 5. Development of New Calculational Scheme: We have developed a new first-principles scheme to calculate microscopic aspects of the "electron-excitation-induced ionic motion", and have applied it to the issues on atom-desorption on surfaces. We have also developed a practical scheme to calculate reflectance-difference spectrum and have identified atomic structures on surfaces.

11.Key Words

(1)FIRST-PRINCIPLES CALCULATION、(2)DENSITY FUNCTIONAL THEORY、(3)SEMICONDUCTOR EPITAXIAL GROWTH
(4)Si OXIDATION、(5)LEAKAGE CURRENT、(6)NANOMETER SCALE MAGNET
(7)CARBON NANOTUBE、(8)ELECTRON-EXCITATION-INDUCED ATOMIC MOTION、(9)RDS

12.References

[Reference Articles]
Author Title of Article
Kenji Shiraishi and Tomonori Ito "First principles study of Arsenic incorporation on a GaAs(001) surface during MBE growth"
Journal Volume Year Pages Concerned
Surface Science 357/358 1996 451-454

Author Title of Article
Tomonori Ito and Kenji Shiraishi "A Monte Carlo simulation study on the structural change of the GaAs(001) surface during MBE growth"
Journal Volume Year Pages Concerned
Surface Science 357/358 1996 486-489

Author Title of Article
Tomonori Ito and Kenji Shiraishi "A theoretical investigation of migration potentials of Ga adatom near kink and steps on GaAs (001)-(2x4) surface"
Journal Volume Year Pages Concerned
Japanese journal of Applied Physics 35 1996 L949-L952

Author Title of Article
Tomonori Ito and Kenji Shiraishi "A theoretical investigation of migration potentials of Ga adatom near steps on GaAs (001)-c(4x4) surface"
Journal Volume Year Pages Concerned
Japanese journal of Applied Physics 35 1996 L1016-L1018

Author Title of Article
Y. Tateyama, T. Ogitsu, K. Kusakabe and S. Tsuneyuki "Constant-pressure first-priciples studies on the transition states of the graphite-diamond transformation"
Journal Volume Year Pages Concerned
Phys. Rev. B 54 1996 14994-15001

Author Title of Article
S. Saito and M. L. Cohen "Design of Solid C70 Conductor: Na2CsC70"
Journal Volume Year Pages Concerned
Solid State Commun 99 1996 891-896

Author Title of Article
S. Saito "Electronic Structure of Fullerenes and Fullereides"
Journal Volume Year Pages Concerned
Quantum Theory of Real Materials   1996 pp.491-501

Author Title of Article
S. Saito "Electronic Structure of C and Si Fullerenes and Fullerides"
Journal Volume Year Pages Concerned
Cluster Assembled Materials   1996 pp.233-246

Author Title of Article
S. Saito "Electronic Structure of Si20 Fullerene and Solid Si20"
Journal Volume Year Pages Concerned
Surf. Rev. Lett. 3 1996 721-728

Author Title of Article
S. Saito and A. Oshiyama "Electronic Structure of Si20 and C20 Fullerides"
Journal Volume Year Pages Concerned
Proc. Symp. on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials Vol.3 1996 p.457-461

Author Title of Article
S. Saito, S. Okada, S. Sawada, and N. Hamada "Electronic Structure, Structural Constituent Units, and Growth Mechanism of Fullerenes"
Journal Volume Year Pages Concerned
Proc: Symp. Science and Technology of Atomically Engineered Materials   1996 p.465-473

Author Title of Article
S. Jeong and A. Oshiyama "Adsorption and Diffusion of Si Adatom on Hydrogenated Si(100) surfaces"
Journal Volume Year Pages Concerned
Phys. Rev. Lett. 79 1997 4425-4428

Author Title of Article
A. Yokozawa, A. Oshiyama, Y. Miyamoto and S. Kumashiro "Oxygen Vacancy with Large Lattice Distortion as an Origin of Leakage Currents in SiO2"
Journal Volume Year Pages Concerned
IEDM Tech. Dig.,   1997 pp703-pp706

Author Title of Article
A. Oshiyama "Bistability of Oxygen Vacancy in Silicon Dioxides"
Journal Volume Year Pages Concerned
Proc. 19th Int. Conf. Defects in Semiconductors   1997 pp1479-pp1484

Author Title of Article
Y. Okamoto, M. Saito and A. Oshiyama "Comparative Study of H2 Molecules in Si and GaAs"
Journal Volume Year Pages Concerned
Phys. Rev. B 56 1997 R10016-R10019

Author Title of Article
Atsushi Oshiyama Microscopic Mechanisms of Atomic Diffusion (in Japanese)
Journal Volume Year Pages Concerned
Journal of Japanese Applied PhysicsSociety 66 1997 678-684

Author Title of Article
K. Takeda and K. Shiraishi "Electronic Structures of Silicon Skeletal Materials. - toward designing of silicon quantum materials -"
Journal Volume Year Pages Concerned
Comments on Condensed Matter Physics 18 1997 91-138.

Author Title of Article
H. Kageshima and K. Shiraishi "Microscopic Mechanism for SiO2/Si Interface Passivation: Si=O Double Bond Formation"
Journal Volume Year Pages Concerned
Surf. Sci. 380 1997 61-65

Author Title of Article
Tomonori Ito and Kenji Shiraishi "Theoretical investigations of initial growth process on GaAs(001) surfaces"
Journal Volume Year Pages Concerned
Surface Science 386 1997 241-244

Author Title of Article
Tomonori Ito "Theoretical investigations of thermodynamic stability of III-III-N semiconductor alloys"
Journal Volume Year Pages Concerned
"Japanese journal of Applied Physics 36 1997 L1065-L1067

Author Title of Article
Tomonori Ito and Kenji Shiraishi "A theoretical investigation of stable lattice sites for In adatom on GaAs(001)-(2x4)surface"
Journal Volume Year Pages Concerned
Japanese journal of Applied Physics 36 1997 L1525-L1527

Author Title of Article
H. Kageshima and K. Shiraishi, "Momentum-matrix-element calculation using pseudopotentials"
Journal Volume Year Pages Concerned
Phys. Rev. B 56 1997 14985-14992

Author Title of Article
K. Fukasaku, K. Takeda, and K. Shiraishi "Electronic Structures of Protein Nanotubes"
Journal Volume Year Pages Concerned
J. Phy. Soc. Jpn. 66 1997 3387-3390

Author Title of Article
Kenji Shiraishi and Tomonori Ito "Atomic and electronic structures of surface kinks on GaAs(001) surfaces"
Journal Volume Year Pages Concerned
Applied Surface Science 121/122 1997 98-101

Author Title of Article
Tomonori Ito and Kenji Shiraishi "Theoretical investigations of stable growth sites on GaAs(001) surfaces"
Journal Volume Year Pages Concerned
Applied Surface Science 121/122 1997 171-174

Author Title of Article
Kiyotaka Komoku, Kenji Shiraishi, Tomonori Ito and Iwao Teramoto "The stability of a GaAs(001)-(2x4) surface with Si adatoms"
Journal Volume Year Pages Concerned
Applied Surface Science 121/122 1997 175-178

Author Title of Article
T. Kawai and K. Watanabe "Vibration and Diffusion of Surface Atoms in Strong Electric Fields"
Journal Volume Year Pages Concerned
Surf. Sci. 382 1997 320-325

Author Title of Article
M. Murayama, T. Nakayama "Effect of the Surface-Atomic Positions on RDS Spectra of [001]-GaAs beta2 Structure"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 36 1997 L268-L271

Author Title of Article
H. Nishizawa, T. Nakayama "Magneto-Optic Anisotropy Effect on Photonic Band Structure"
Journal Volume Year Pages Concerned
J. Phys. Soc. Jpn. 66 1997 613-617

Author Title of Article
T. Nakayama "Reflectance Difference Spectra of Semiconductor Surfaces and Interfaces"
Journal Volume Year Pages Concerned
Phys. Stat. Sol. b202 1997 741-749

Author Title of Article
M. Murayama, T. Nakayama "Symmetry-induced Anisotropy of Two-Photon Absorption Spectra in Zinc-blende Semiconductors"
Journal Volume Year Pages Concerned
Phys. Rev. B55 1997 9628-9636

Author Title of Article
M. Ishikawa, T. Nakayama "Theoretical Investigation of Geometry and Electronic Structure of Layered In2Se3"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 36 1997 L1576-L1579

Author Title of Article
M. Ishikawa, T. Nakayama "Electronic Structures of Vacancy-plane-superstructured Ga2Te3 and Ga2Se3"
Journal Volume Year Pages Concerned
J. Phys. Low Dimensional Structures 11 1997 95-102

Author Title of Article
T. Nakayama, M. Ishikawa "Bonding and Optical Anisotropy of Vacancy-ordered Ga2Se3"
Journal Volume Year Pages Concerned
J. Phys. Soc. Jpn 66 1997 3887-3892

Author Title of Article
T. Iijima and O. Sugino "Molecular dynamics study of adatom diffusion on Si(100) surface: importance of the exchange mechanism"
Journal Volume Year Pages Concerned
Surf Sci. 391 1997 L1199-L1204

Author Title of Article
Yasuharu Okamoto, Mineo Saito, and Atsushi Oshiyama "Comparative study of virbational frequencies of H2 molecules in Si and GaAs"
Journal Volume Year Pages Concerned
Physical Review B 56 1997 R10016-R10019

Author Title of Article
K. Kakitani, H. Kaji, and A. Yoshimori Rotational Motion of Adsorbed PF3 on Ru(001)(in Japanese)
Journal Volume Year Pages Concerned
SHINKU 40 1997 898-905

Author Title of Article
Y. Tateyama, T. Ogitsu, K. Kusakabe S. Tsuneyuki and N. Itoh "Proposed Synthesis Path for Hetero-Diamond BC2N"
Journal Volume Year Pages Concerned
Phys. Rev. B 55 1997 10161R-10164R

Author Title of Article
S. Tsuneyuki, T. Ogitsu, Y. Tateyama, K. Kusakabe and A. Kikuchi "Possible Synthesis of Heavily Doped Diamond from Li Intercalated Graphite"
Journal Volume Year Pages Concerned
Advances in High Pressure Research in Condensed Matter   1997 pp.104-108

Author Title of Article
S. Okada and S. Saito "Rhombohedral C60 polymer: A semiconducting solid carbon structure"
Journal Volume Year Pages Concerned
Phys. Rev. B 55 1997 4039-4041

Author Title of Article
Susumu Saito Electron states in Si clusters and in their solid phases(in Japanese)
Journal Volume Year Pages Concerned
Hyomen Kagaku 18 1997 128-133

Author Title of Article
S. Saito "Carbon Nanotubes for Next-Generation Electronics Devices"
Journal Volume Year Pages Concerned
Science 278 1997 77-78

Author Title of Article
S. Saito "Design of Fullerene-Based Solids and Fullerides"
Journal Volume Year Pages Concerned
Proc. Fullerene Symposium in the 19lst Electro-chemical Society Meeting(Montreal, May 1997) Vol.4 1997 p.1055-1062

Author Title of Article
N. Hamada, H. Sawada, I. Solovyev, and K. Terakura "Electronic band structure and lattice distortion in perovskite transition-metal oxides"
Journal Volume Year Pages Concerned
Physica B 237-238 1997 11-13

Author Title of Article
S. Jeong, A. Oshiyama "Barrierless Bond Breaking and Exchange Diffusion on Si(100)-H"
Journal Volume Year Pages Concerned
Applied Surface Science 130-132 1998 287-291

Author Title of Article
A. Oshiyama "Hole-Injection-Induced Structural Transformation of Oxygen Vacancy in α-Quartz"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Physics 37 1998 L232-L234

Author Title of Article
M. Mikami and A. Oshiyama "First-Principles Band-Structure Calculation of Yttrium Oxysulfide"
Journal Volume Year Pages Concerned
Phys. Rev. B 57 1998 8939-8944

Author Title of Article
M. Saito, A. Oshiyama, and Y. Miyamoto "Atomic Structure and Phonon in the π bonded chain of the clean diamond(111)surface"
Journal Volume Year Pages Concerned
Phys. Rev. B 57 1998 R9412-R9415

Author Title of Article
S. Jeong, A. Oshiyama "Novel Diffusion Mechanism of Si Adatom on H-terminated Si(100)Surfaces"
Journal Volume Year Pages Concerned
Phys. Rev. B 58 1998 12958-12963

Author Title of Article
T. Akiyama, A. Oshiyama and O. Sugino "Magic Numbers of Multivacancies in Crystalline Si"
Journal Volume Year Pages Concerned
J. Phys. Soc. Jpn. 67 1998 4110-4116

Author Title of Article
N. Kitamura, A. Oshiyama and O. Sugino "Atomic and Electronic Structures of Deformed Graphite"
Journal Volume Year Pages Concerned
J. Phys. Soc. Jpn. 67 1998 3976-3984

Author Title of Article
Y. Okamoto, M. Saito, and A. Oshiyama "Hybrid Density Functional Study on Vibrational Frequency of a H2 Molecule at the Tetrahedral Site of Silicon"
Journal Volume Year Pages Concerned
Phys. Rev. B 58 1998 7701-7706

Author Title of Article
M. Mikami and A. Oshiyama "First-Principles Study of Intrinsic Defects in Yttrium Oxysulfide"
Journal Volume Year Pages Concerned
Phys. Rev. B 60 1999 1707-1715

Author Title of Article
S. Jeong and A. Oshiyama "Structural Stability and Adatom Diffusion at Steps on Hydrogenated Si(100)Surfaces"
Journal Volume Year Pages Concerned
Phys. Rev. Lett. 81 1998 5366-5369

Author Title of Article
Atsushi Oshiyama First-principles calculations on mechanisms of semiconductor epitaxial growth(in Japanese)
Journal Volume Year Pages Concerned
Hyoumen Kagaku 19 1998 pp141-146

Author Title of Article
Kenji Shiraishi and Tomonori Ito "Ga adatom induced As rearrangement during GaAs epitaxial growth:self-surfactant effect"
Journal Volume Year Pages Concerned
Physical Review B 57 1998 6301-6304

Author Title of Article
K. Takeda and K. Shiraishi "Theoretical studies of the molecular and electronic structures of polyarsine"
Journal Volume Year Pages Concerned
Phys. Rev. B 57 1998 6989-6997

Author Title of Article
Tomonori Ito and Kenji Shiraishi "Electron counting Monte Carlo simulation of the structural change of the GaAs(001)-c(4x4)surface during Ga predeposition"
Journal Volume Year Pages Concerned
Japanese journal of Applied Physics 37 1998 L262-L264

Author Title of Article
H. Kageshima and K. Shiraishi "First-Principles Study of Photoluminescence from Silicon/Silicon-Oxide Interfaces"
Journal Volume Year Pages Concerned
Mat. Res. Soc. Symp. Proc. 486 1998 337-342

Author Title of Article
H. Motoyama, K. Takeda, and K. Shiraishi "Electronic Structures of Halogenated Polysilanes"
Journal Volume Year Pages Concerned
Mat. Res. Soc. Symp. Proc. 486 1998 385-390

Author Title of Article
H. Kageshima and K. Shiraishi "First-Principles Study of Interfacial Reaction Atomic Process at Silicon Oxidation"
Journal Volume Year Pages Concerned
Mat. Res. Soc. Symp. Proc. 492 1998 195-200

Author Title of Article
H. Kageshima and K. Shiraishi "Theoretical study of the band offset at silicon-oxide/silicon interfaces with interfacial defects"
Journal Volume Year Pages Concerned
Surf. Sci. 407 1998 133-139

Author Title of Article
H. Kageshima and K. Shiraishi, "Silicon-kicking-out mechanism in initial oxide formation on hydrogen-terminated silicon(100)surfaces"
Journal Volume Year Pages Concerned
Appl. Surf. Sci. 130-132 1998 176-181

Author Title of Article
Tomonori Ito, Kenji Shiraishi, Hiroyuki Kageshima and Yasuo Y. Suzuki "A theoretical investigation of the potential for inter-surface migration of Ga adatoms between GaAs(001)and(111)B surfaces"
Journal Volume Year Pages Concerned
Japanese journal of Applied Physics 37 1998 L488-L491

Author Title of Article
A. Kawaharazuka, K. Shiraishi and Y. Horikoshi "Electric Field Induced Recombination Centers in GaAs"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 37 1998 1622-1625

Author Title of Article
Tomonori Ito "Empirical interatomic potentials for nitride compound semiconductors"
Journal Volume Year Pages Concerned
Japanese journal of Applied Physics 37 1998 L574-L576

Author Title of Article
Tomonori Ito "Simple criterion for wurtzite-zinc-blende polytypism in semiconductors"
Journal Volume Year Pages Concerned
Japanese journal of Applied Physics 37 1998 L1217-L1220

Author Title of Article
Kenji Shiraishi, Yasuo Y. Suzuki, Hiroyuki Kageshima and Tomonori Ito "Theoretical investigation of inter-surface diffusion on non-planar GaAs surfaces"
Journal Volume Year Pages Concerned
Applied Surface Science 130/132 1998 431-435

Author Title of Article
Tomonori Ito and Kenji Shiraishi "Theoretical investigations of adsorption behavior on GaAs(001)surfaces"
Journal Volume Year Pages Concerned
Japanese journal of Applied Physics 37 1998 4234-4243

Author Title of Article
K. Fukasaku, K. Takeda, and K. Shiraishi "First-Principles Study on Electronic Structures of Protein Nanotubes"
Journal Volume Year Pages Concerned
J. Phys. Soc. Jpn. 67 1998 3751-3760

Author Title of Article
Kenji Shiraishi and Tomonori Ito "Theoretical investigation of the adsorption behavior of Si adatoms on GaAs(001)-(2x4)surfaces"
Journal Volume Year Pages Concerned
Japanese journal of Applied Physics 37 1998 1.L1211-L1213.

Author Title of Article
Tomonori Ito Quantum Simulations of Initial Stages of GaAs Thin Film Growth on (001)Surfaces(in Japanese)
Journal Volume Year Pages Concerned
Hyoumen Kagaku 19 1998 665-671

Author Title of Article
Kenji Shiraishi Electron Counting Model in Epitaxial Growth of Compound Semiconductors (in Japanese)
Journal Volume Year Pages Concerned
Hyoumen Kagaku 19 1998 154-160

Author Title of Article
Hiroyuki Kageshima, and Kenji Shiraishi "First-principles study of oxide growth on Si surfaces and at SiO2/Si interfaces"
Journal Volume Year Pages Concerned
Phys. Rev. Lett. 81 1998 5936-5939

Author Title of Article
T. Kawai, K. Watanabe and K. Kobayashi Ab Initio Study on Interaction between Carbon Atom and Si(100) Surface in Strong Electric Fields,
Journal Volume Year Pages Concerned
Ultramicroscopy 73 1998 205-210

Author Title of Article
M. Ishikawa, T. Nakayama Stacking and Optical Properties of Layered In_2Se_3
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 37 1998 L1125-L1127

Author Title of Article
M. Murayama, K. Shiraishi, T. Nakayama Reflectance Difference Spectra Calculations of GaAs(001)As-and Ga-rich Reconstruction Surface Structures
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 37 1998 4109-4114

Author Title of Article
Mineo Saito, Atsushi Oshiyama, and Yoshiyuki Miyamoto Atomic structure and phonons in the pi-bonded chain of the clean diamond(111)surface
Journal Volume Year Pages Concerned
Physical Review B 57 1998 R9412-R9415

Author Title of Article
Y. Yagi, K. Kakitani, H. Kaji and A. Yoshimori Theoretical analysis of thermal desorption spectra of hydrogen adsorbed on Si(100)
Journal Volume Year Pages Concerned
Proceedings of the second symposium on atomic-scale surface and interface dynamics   1998 pp.159-164

Author Title of Article
H. Aizawa and S. Tsuneyuki "First-principles study of CO bonding to Pt(111): validity of the Blyholder model"
Journal Volume Year Pages Concerned
Surface Sci. 399 1998 L364-L370

Author Title of Article
A. Kikuchi and S. Tsuneyki "Electronic structure and charge density wave state in polytypes of NbSe2"
Journal Volume Year Pages Concerned
Surf. Sci. 409 1998 458-464

Author Title of Article
Y. Tateyama, T. Ogitsu, K. Kusakabe and S. Tsuneyuki "First-Principles Study on High-Pressure Synthesis of Hetero-Diamond BC2N"
Journal Volume Year Pages Concerned
Review of High Pressure Science and Technology, Proc. of Int. Conf. on High Pressure Science and Technology 7 1998 187-189

Author Title of Article
K. Kusakabe, Y. Tateyama, T. Ogitsu and S. Tsuneyuki "Can Corrugated Si-Planes of CaSi2 Flatten under High Pressure?"
Journal Volume Year Pages Concerned
Review of High Pressure Science and Technology Vol. 7, Proc. of Int. Conf. on High Pressure Science and Technology 7 1998 193-195

Author Title of Article
Y. Tateyama, K. Kusakabe, T. Ogitsu and S. Tsuneyuki "Electronic States of BC2N Heterodiamond(111)Superlattices"
Journal Volume Year Pages Concerned
Proceedings of the International Conference on Silicon Carbide, III-nitrides and Related Materials - 1997, Materials Science Forum Vols. 264-268 1998 311-314

Author Title of Article
T. Ogitsu, T. M. Briere, K. Kusakabe, S. Tsuneyuki and Y. Tateyama "First-Principles Study of the Ortho-KC60 polymer"
Journal Volume Year Pages Concerned
Phys. Rev. B 58 1998 13925-13930

Author Title of Article
T. Ogitsu, K. Prassides, K. Tanigaki, K. Kusakabe, and S. Tsuneyuki "First-Principles Study of Polymerized Alkali-Fullerene Compounds"
Journal Volume Year Pages Concerned
'Electronic Properties of Novel Materials',   1998  

Author Title of Article
T. Ogitsu, S. Margadonna, K. Prassides, K. Tanigaki, K. Kusakabe and S. Tsuneyuki "FIRST-PRINCIPLES STUDY OF ALKALI-DOPED FULLERENE POLYMERS"
Journal Volume Year Pages Concerned
'Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials' 6   p.666

Author Title of Article
S. Tsuneyuki and Y. Tateyama Theoretical design of BCN hetero-diamond(in Japanese)
Journal Volume Year Pages Concerned
Kouatuka no kagaku to gijyutsu 8 1998 268-272

Author Title of Article
Y. -K. Kwon, D. Tomanek, Y. H. Lee, K. H. Lee, and S. Saito "Do carbon nanotubes spin when bundled?"
Journal Volume Year Pages Concerned
J. Mat. Res. 13 1998 2363-2367

Author Title of Article
Y. -K. Kwon, S. Saito, and D. Tomanek "Effect of intertube coupling on the electronic structure of carbon nanotube ropes"
Journal Volume Year Pages Concerned
Phys. Rev. B 58 1998 R13314-R13317

Author Title of Article
S. Saito Perspective of Stratified materials (in Japanese)
Journal Volume Year Pages Concerned
Kinzoku 68 1998 475-482

Author Title of Article
S. Saito Electronic Structures of Claslate compounds, amorphous Si and Si20 clusters (in Japanese)
Journal Volume Year Pages Concerned
Materia 37 1998 601-605

Author Title of Article
S. Saito "Electronic Structure and Energetics of Polymerized Fullerenes and Fullerides"
Journal Volume Year Pages Concerned
Proc. International Winterschool on Electronic Properties of Novel Materials   1998 pp. 301-305

Author Title of Article
S. Saito, S. G. Louie, and M. L. Cohen "Tight-Binding Formalism for Ionic Fullerides and its Application to Alkali-C60 Polymers"
Journal Volume Year Pages Concerned
Proc. Materials Research Society Fall Meeting   1998 pp. 395-399

Author Title of Article
S. Saito and S. Okada "Energetics of Two-Dimensionally Polymerized C60 Materials"
Journal Volume Year Pages Concerned
Electronic Properties of Novel Materials: Proc. XII International Winterschool on Electronic Properties of Novel Materials   1998 pp.198-202

Author Title of Article
S. Saito and F. Yabe "Electronic Structure and Stabilities of Fullerene-Alkali-Metal Complex Clusters"
Journal Volume Year Pages Concerned
Proc. Fullerene Symposium in the 193rd Electrochemical Society Meeting Vol. 6 1998 pp. 8-20

Author Title of Article
S. Jeong and A. Oshiyama "Complex Diffusion Mechanism of a Silicon Adatom on Hydrogenated Si(100) Surfaces: On terraces and near Steps"
Journal Volume Year Pages Concerned
Surf. Sci 433-435 1999 481-485

Author Title of Article
M. Saito, Y. Miyamoto and A. Oshiyama "Stability and Lattice Vibrations of the Clean Diamond (111) Surface"
Journal Volume Year Pages Concerned
Surf. Sci. 427-428 1999 53-57

Author Title of Article
S. Okada, S. Saito, A. Oshiyama "New Metallic Crystalline Carbon: Three-Dimensionally Polymerized C60 Fullerite"
Journal Volume Year Pages Concerned
Phys. Rev. Lett. 83 1999 1986-1989

Author Title of Article
S. Jeong and A. Oshiyama "Energetics and Kinetics for Si-Ge Intermixing on Ge-adsorbed Hydrogenated Si(001) Surfaces"
Journal Volume Year Pages Concerned
Surface Sci. Lett. 436 1999 L666-L670

Author Title of Article
T. Akiyama and A. Oshiyama "Magic Numbers of Multivacancy in Si and Its Hydrogen Decoration"
Journal Volume Year Pages Concerned
Proc. 20th Int. Conf. Defects in Semiconductors (Berkeley, USA, 1999)Physica B 273-274 1999 516-519

Author Title of Article
M. Saito, Y. Okamoto and and and A. Oshiyama "Vibration of Hydrogen Molecules in Semiconductors: Anharmonicity and Electron Correlation"
Journal Volume Year Pages Concerned
Proc. 20th Int. Conf. Defects in Semiconductors (Berkeley, USA, 1999) Physica B 273-274 1999 196-199

Author Title of Article
T. Akiyama, Y. Okamoto, M. Saito and A. Oshiyama "Multivacancy and Its Hydrogen Decoration in Crystalline Si"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 38 1999 L1363-L1365

Author Title of Article
K. Umemoto, S. Saito and A. Oshiyama "Electronic Structure of K3Ba3C60 and Rb3Ba3C60 Superconductors"
Journal Volume Year Pages Concerned
Phys. Rev. B 60 1999 16186-16191

Author Title of Article
S. Jeong and A. Oshiyama "Chemical Difference in Surface Diffusion: Si and Ge Adsorption at the DB Step on the Hydrogenated Si(100) Surfaces"
Journal Volume Year Pages Concerned
Phys. Rev B 60 1999 R11269-R11272

Author Title of Article
S. Okada and A. Oshiyama "Ferromagnetic Electronic Structures of Ga Wires on Si(001) Surfaces"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 4315-4317

Author Title of Article
S. Okada, A. Oshiyama and S. Saito "Nearly-Free-electron States in Carbon-Nanotube Solids"
Journal Volume Year Pages Concerned
Phys. Rev. B 62 2000 7634-7638

Author Title of Article
S. Okada and A. Oshiyama "Magnetic Ordering of Ga Wires on Si(100) Surfaces"
Journal Volume Year Pages Concerned
Phys. Rev. B 62 2000 R13286-R13289

Author Title of Article
Atsushi Oshiyama Microscopic Mechanisms of Atomic Diffusion (in Japanese)
Journal Volume Year Pages Concerned
Oyo Butsuri 68 1999 1167-1170

Author Title of Article
A. Oshiyama Diffusion of Group IV Adatom on Hydrogenated Si (100) with Atomic Steps (in Japanese)
Journal Volume Year Pages Concerned
Hyomen Kagaku 20 1999 690-695

Author Title of Article
Atsushi Oshiyama First-principles Theoretical Approach to Semiconductor Epitaxial Growth (in Japanese)
Journal Volume Year Pages Concerned
BUTSURI 54 1999 954-961

Author Title of Article
Yoshihiro Kobayashi, Koji Sumitomo, Kenji Shiraishi, Tuneo Urisu, Toshio Ogino "Control of surface composition on Ge/Si(001) by atomic hydrogen irradiation"
Journal Volume Year Pages Concerned
Surf. Sci. 436 1999 9-14

Author Title of Article
T. Endo, Y. Sugimoto, K. Takeda, and K. Shiraishi, "Electronic structures of polysilanes having pyrrole and thiophene groups"
Journal Volume Year Pages Concerned
Synthetic Metals 98 1999 161-172

Author Title of Article
E. Yamaguchi, K. Shiraishi, and H. Kageshima "Level-Resonance Transition of Deep States Produced by Nitrogen Vacancies in Nitride Semiconductors"
Journal Volume Year Pages Concerned
phys. stat. sol. b 211 1999 157-161.

Author Title of Article
Y. Kobayashi, K. Sumitomo, K. Shiraishi, and T. Ogino "H-induced surface chemistry on Ge/Si(100)2x1: Observation by Infrared Reflection Spectroscopy in UHV"
Journal Volume Year Pages Concerned
Proc. 12th International Conference on Fourier Transform Spectroscopy   1999 p.147-150

Author Title of Article
Akihito Taguchi, Kenji Shiraishi and Tomonori Ito "First-principles investigation of Ga adatom migration on the GaAs(111)A surface"
Journal Volume Year Pages Concerned
Journal of Crystal Growth 201/202 1999 73-76

Author Title of Article
N. Oyama, E. Ohta, K. Takeda, K. Shiraishi and H. Yamaguchi "First-Principles Calculations on Atomic and Electronic Structures of Misfit Dislocations in InAs/GaAs(110) and GaAs/InAs(110) Heteroepitaxies"
Journal Volume Year Pages Concerned
J. Cryst. Growth 201/202 1999 256-259

Author Title of Article
K. Shiriaishi, M. Nagase, S. Horiguchi, and H. Kageshima "Theoretical Investigation of Effective Quantum Dots Induced by Strain in Semiconductor Wires"
Journal Volume Year Pages Concerned
Mat. Res. Soc. Symp. Proc. 536 1999 533-538

Author Title of Article
Y. Kanagawa, N. Kuwano, N. Oki, and T. Ito Theoretical Analysis of Formation of CuAu-I Type Ordered Phase in Alloy InGaAs/(110)InP (in Japanese)
Journal Volume Year Pages Concerned
Nihon Kinzoku Gakkaishi 63,(6) 1999 PP.741-746

Author Title of Article
Kenji Shiraishi, Tomonori Ito, Yasuo Y. Suzuki, Hiroyuki Kageshima, Kiyoshi Kanisawa and Hiroshi Yamaguchi "Microscopic investigation of the surface phase transition on GaAs(001) surfaces"
Journal Volume Year Pages Concerned
Surface Sci. 433-435 1999 382-386

Author Title of Article
N. Oyama, E. Ohta, K. Takeda, K. Shiraishi, and H. Yamaguchi "First-Principles Studies of the Misfit Dislocations in the InAs/GaAs(110) Heteroepitaxy"
Journal Volume Year Pages Concerned
Surf. Sci.   1999 900-903

Author Title of Article
Akihito Taguchi, Kenji Shiraishi and Tomonori Ito "Stable adsorption sites and potential-energy surface of a Ga adatom on a GaAs(111)A surface"
Journal Volume Year Pages Concerned
Physical Review B 60 1999 11509-11513

Author Title of Article
Kohji Sumitomo, Yoshihiro Kobayashi, Tomonori Ito and Toshiro Ogino "Ge segregation mechanism during Si/Ge multilayer growth"
Journal Volume Year Pages Concerned
Thin Solid Films 357 1999 76-80

Author Title of Article
Tomonori Ito, Kenji Shiraishi and Akihito Taguchi "Quantum mechanical simulation of thin film growth based on bond engineering"
Journal Volume Year Pages Concerned
Proceedings of the 4th International Symposium on Microstructures and Mechanical Properties of New Engineering Materials   1999 pp.187-192

Author Title of Article
Atsushi Mori, Tomonori Ito, Tomoichiro Toyama and Nobuhide Kasae "Computational study of InGaN phase separation"
Journal Volume Year Pages Concerned
Advanced Materials Development & Performance 2 1999 714-717

Author Title of Article
Y. Kobayashi, K. Shiraishi, K. Sumitomo and T. Ogino Strcutural Change on SiGe surfaces upon H adsorption(in Japanese)
Journal Volume Year Pages Concerned
Hyomen Kagaku 20 1999 696-702

Author Title of Article
Hiroyuki Kageshima and Kenji Shiraishi "Relation between oxide growth direction and stress on silicon surfaces and at silicon-oxide/silicon interfaces"
Journal Volume Year Pages Concerned
Surf. Sci. 438 1999 102-106

Author Title of Article
Hiroyuki Kageshima, Kenji Shiraishi, and Masashi Uematsu "Universal Theory of Si Oxidation Rate and Importance of Interfacial Si Emission"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 38 1999 L971-L974

Author Title of Article
K. Watanabe, M. Shindo, K. Tada and K. Kobayashi Structures and Electronic Properties of Si_nC_5-n Clusters in Electric Fields
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 38 1999 5270-5273

Author Title of Article
I. Nakajima, T. Kawai and K. Watanabe First-Principles Determination of Potential Barriers for Field Emissions from Atomic-Scale Structures
Journal Volume Year Pages Concerned
First-Principles Determination of Potential Barriers for Field Emissions from Atomic-Scale Structures 433-435 1999 868-872

Author Title of Article
C. Kanai, K. Watanabe and Y. Takakuwa Ab Initio Study of Hydrogen Desorption from Diamond C(100) Surfaces
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 38 1999 L783-L785

Author Title of Article
T. Nakayama, M. Murayama Tight-binding-calculation Method and Physical Origins of Reflectance Difference Spectra of Semiconductor Surfaces
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 38 1999 3497-3503

Author Title of Article
Mineo Saito, Yasuharu Okamoto, Atsushi Oshiyama, and Toru Akiyama Vibration of hydrogen molecules in semiconductors: anharmonicity and electron correlation
Journal Volume Year Pages Concerned
Physica B condensed matter Vol.273-274 1999 196-199

Author Title of Article
O. Sugino, Buyng Deok Yu Design of Interface Structures and their Stability at Electrodes
Journal Volume Year Pages Concerned
Oyo Butsuri   1999  

Author Title of Article
Toru Akiyama, Yasuharu Okamoto, Mineo Saito, and Atsushi Oshiyama Multivacancy and lts Hydrogen Decoration in Crystalline Si
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. Vol.38 1999 L1363-L1365

Author Title of Article
Osamu Sugino and Yoshiyuki Miyamoto Density-fucntional approach to electron dynamics: Stable simulation under a self-consistent field
Journal Volume Year Pages Concerned
Physical Review B 59 1999 2579-2586

Author Title of Article
M. P. Jigato, D. A. King and A. Yoshimori The Chemisorption of Spin Polarised NO on Ag(111)
Journal Volume Year Pages Concerned
Chemical Phys. Letters 300 1999 639-644i

Author Title of Article
H. Aizawa, S. Tsuneyuki and T. Ogitsu "Population analysis study of etching processes at Si(100) surfaces with adsorbed halogens and hydrogens"
Journal Volume Year Pages Concerned
Surf. Sci. 438 1999 18

Author Title of Article
S. Tsuneyuki et al Structures of NO molecules on Pt(111)(in Japanese)
Journal Volume Year Pages Concerned
J. Vac. Soc. Jpn. (Shinku) 42 1999 572-576

Author Title of Article
S. Okada and S. Saito "Electronic structure and energetics of pressure-induced two-dimensional C60 polymers"
Journal Volume Year Pages Concerned
Phys. Rev. B 59 1999 1930-1936

Author Title of Article
Y. Shimakawa, Y. Kubo, N. Hamada, J. D. Jorgensen, Z. Hu, and S. Short Crystal structure, magnetic and trnsport properties, and electronic band structure of A2Mn2O7 pyrochlores(A=Y, In, Lu and Tl)
Journal Volume Year Pages Concerned
Phys. Rev. B 59 1999 1249-1254

Author Title of Article
A. Yanase and N. Hamada Electronic structure in high temperature phase of Fe3O4
Journal Volume Year Pages Concerned
J. Phys. Soc. Jpn 68 1999 1607-1613

Author Title of Article
S. Okada, M. lgami, K. Nakada, and A. Oshiyama "Border States in Hetero-Sheets with Hexagonal Symmetry"
Journal Volume Year Pages Concerned
Phys. Rev. B 62 2000 9896-9899

Author Title of Article
T. Akiyama and A. Oshiyama "Stability and Vibrational Properties of Multivacancy-Oxygen Complexes in Crystalline Si"
Journal Volume Year Pages Concerned
Proc. 25th Int. Conf. Physics of Semiconductors   2000  

Author Title of Article
J. W. Jeong and A. Oshiyama "Microscopic Mechanisms of Boron Diffusion in Crystalline Silicon"
Journal Volume Year Pages Concerned
Proc. 25th Int. Conf. Physics of Semiconductors   2000  

Author Title of Article
S. Okada and A. Oshiyama "Nano-scale Ferromagnets on Semiconductors: Ga Adsorbates on Si(100) Surfaces"
Journal Volume Year Pages Concerned
Proc. 25th Int. Conf. Physics of Semiconductors   2000  

Author Title of Article
Tomonori Ito "Systematic Investigations of Ther-modynamic Stability of Nitride Semiconductor Alloys"
Journal Volume Year Pages Concerned
Physica status Solidi b 217 2000 R7-R9

Author Title of Article
H. Tamura, K. Shiraishi, and H. Takayanagi "Ferromagnetism in semidonductor dot arrays"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 L241-L243

Author Title of Article
K. Shiraishi, M. Nagase, S. Horiguchi, H. Kageshima, M. Uematsu, Y. Takahashi, and K. Murase "Designing of Silicon Effective Quantum Dots by Using Oxidation-Induced Strain: A Theoretical Approach"
Journal Volume Year Pages Concerned
Physica E 7 2000 337-341

Author Title of Article
Akihito Taguchi, Kenji Shiraishi and Tomonori Ito "First-principles study of the elemen-tal process of the epitaxial growth on a GaAs(111)A surface"
Journal Volume Year Pages Concerned
Physical Review B 61 2000 12670-12673

Author Title of Article
Kohji Sumitomo, Kenji shiraishi, Yoshihiro Kobayashi, Tomonori Ito and Toshiro Ogino "Surface segregation and interdiffu-sion of Ge on Si(001) studied by Medium-Energy Ion Scattering"
Journal Volume Year Pages Concerned
Thin Solid Films 369 2000 112-115

Author Title of Article
Yoshihiro Kangawa, Noriyuki Kuwano, Kensuke Oki and Tomonori Ito, "Numerical calculation with empirical interatomic potential for formation mechanism of CuAu-I type ordered structure in InGaAs/(110)InP"
Journal Volume Year Pages Concerned
Applied Surface Science 159-160 2000 368-373

Author Title of Article
Akihito Taguchi, Kenji Shiraishi and Tomonori Ito "Self-surfactant effect of As on a GaAs(111)A surface"
Journal Volume Year Pages Concerned
Applied Surface Science   2000 PP.354-358

Author Title of Article
Akihito Taguchi, Kenji Shiraishi and Tomonori Ito "Stable Microstructures on a GaAs(111)A Surface: The Smallest Unit for Epitaxial Growth"
Journal Volume Year Pages Concerned
Japanese Journal of Applied Physics 39 2000 4270-4274

Author Title of Article
Yoshihiro Kangawa, Tomonori ito, Atsushi Mori and Akinori Koukitsu "Anomalous behavior of excess energies of InGaN"
Journal Volume Year Pages Concerned
Journal of Crystal Growth 220 2000 401-404

Author Title of Article
K. Okajima, K. Takeda, N. Oyama, E. Ohta, K. Shiraishi, and T. Ohno "Phenomenological Theory of Semiconductor Epitaxial Growth with Misfit-Dislocations"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 L917-L920

Author Title of Article
K. Shiraishi, H. Kageshima and M. Uematsu "Phenomenological Theory on Si Layer-by-Layer Oxidation with Small Interfacial Islands"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 L1263-L1266

Author Title of Article
Yoshihiro Kangawa, Tomonori Ito, Atsushi Mori and Akinori Koukitsu, "Empirical interatomic potential calculation for compositional instability of III-V nitride alloys in lattice mismatch systems"
Journal Volume Year Pages Concerned
Proceedings of International Workshop on Nitride Semiconductors Series 1 2000 p.681-684.

Author Title of Article
Kenji Shiraishi Behaviors and Roles of Hydrogen in afbrications on Si Surfaces (in Japanese)
Journal Volume Year Pages Concerned
Oyo Butsuri 69 2000 15-21

Author Title of Article
K. Shiraishi et al Theoretical Study of Epitaxial Growth of Mismatched Semiconductor Epitaxial Growth (in Japanese)
Journal Volume Year Pages Concerned
Kessho Seicho Gakkaishi 27 2000 250-256

Author Title of Article
Hiroyuki Kageshima, Akihito Taguchi, and Kazumi Wada "Theoretical investigation of nitrogen-doping effect in vacancy aggregation processes in Si"
Journal Volume Year Pages Concerned
Appl. Phys. Letts. 76 2000 3718-3720

Author Title of Article
Masashi Uematsu, Hiroyuki Kageshima, and Kenji Shiraishi "Unified Simulation of Silicon Oxidation Based on the Interfacial Silicon Emission Model"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 L699-L702

Author Title of Article
Hiroyuki Kageshima, Kenji Shiraishi, Hiroya Ikeda, Shigeaki Zaima, and Yukio Yasuda "Selectivity rule for O adsorption position on dihydride Si(100) surfaces"
Journal Volume Year Pages Concerned
Appl. Surf. Sci. 159-160 2000 14-18

Author Title of Article
Masashi Uematsu, Hiroyuki Kageshima, and Kenji Shiraishi "Simulation of high-pressure oxidation of silicon based on the interfacial silicon emission model"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 L952-L954

Author Title of Article
Masashi Uematsu, Hiroyuki Kageshima, and Kenji Shiraishi "Oxidation simulation of (111) and (100) silicon substrates based on the interfacial silicon emission model"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 L1135-L1137

Author Title of Article
Masashi Uematsu, Hiroyuki Kageshima, and Kenji Shiraishi "Oxidation simulation of (111) and (100) silicon substrates based on the interfacial silicon emission model"
Journal Volume Year Pages Concerned
J. Appl. Phys. 89 2000 1948-1953

Author Title of Article
H. Kageshima, K. Shiraishi ands. Uematsu Role of Strain in Formation of Si/SiO2interfaces (in Japanese)
Journal Volume Year Pages Concerned
Hyomen Kagaku 21 2000 pp.361(43)-366(48)

Author Title of Article
C. Kanai, K. Watanabe and Y. Takakuwa Theory of Hydrogen Extraction from Hydrogenated Diamond Surfaces
Journal Volume Year Pages Concerned
Appl. Surf. Sci. 159-160 2000 599-602

Author Title of Article
K. Sano, T. Nakayama Monte Carlo Simulation of ZnSe/GaAs Heterovalent Epitaxy
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 4289-4291

Author Title of Article
Y. Gohda, Y. Nakamura, K. Watanabe, and S. Watanabe "Self-Consistent Density Functional Calculation of Field Emission Currents from Metals"
Journal Volume Year Pages Concerned
Phys. Rev. Lett. 85 2000 1750-1753

Author Title of Article
T. Nakayama, M. Murayama Electronic Structures of Hexagonal ZnO/GaN Interfaces
Journal Volume Year Pages Concerned
J. Cryst. Growth, 214/215 2000 299-303

Author Title of Article
T. Nakayama, M. Murayama Chemical Trend of Reflectance Difference Spectra of Anion-rich Compound Semiconductor Surfaces
Journal Volume Year Pages Concerned
Appl. Surf. Sci. 159/160 2000 260-264

Author Title of Article
T. Nakayama, M. Murayama Optical Response Spectra Calculation of Wide-gap ZnSe Surfaces
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 4523-4524

Author Title of Article
M. Ishikawa, T. Nakayama Vacancy ordering/disordering and electronic structures of II_1III_2VI_4 compounds
Journal Volume Year Pages Concerned
J. Cryst. Growth 214/215 2000 452-456

Author Title of Article
M. Murayama, T. Nakayama A. Natori, Electronic Structures and the Charge Transfer of Au Overlayer on Si(111) Surfaces
Journal Volume Year Pages Concerned
Appl. Surf. Sci. 159/160 2000 45-49

Author Title of Article
M. Murayama and T. Nakayama Physics of Reflectance Difference Spectrum (in Japanese)
Journal Volume Year Pages Concerned
Oyo Butsuri 69 2000 1210-1214

Author Title of Article
K. Ohmura, N. Aoki, T. Nakayama Raman Spectra Calculation of Ordered-vacancy Ga_2Se_3 Compounds; Origin of Anisotropy
Journal Volume Year Pages Concerned
J. Phys. Soc. Jpn. 69 2000 3860-3863

Author Title of Article
T. Nakayama, M. Murayama Atom-scale optical determination of Si-Oxide layer thickness during layer-by-layer oxidation: Theoretical study
Journal Volume Year Pages Concerned
Appl. Phys. Lett., 77 2000 4286-4289

Author Title of Article
Byung Deok Yu, Yoshiuyki Miyamoto, and Osamu Sugino Efficient n-type doping of diamond using surfactant-mediated epitaxial growth
Journal Volume Year Pages Concerned
Appl. Phys. Lett. Vol.76 2000 976-978

Author Title of Article
Yoshiuyki Miyamoto and Osamu Sugino First-principles electron-ion dynamics of excited systems: H-terminated Si(111) surfaces,
Journal Volume Year Pages Concerned
Phys. Rev. B 62 2000 2039-2044

Author Title of Article
Akio Yoshimori Progress of Surface Science and Applied Physics (in Japanese)
Journal Volume Year Pages Concerned
Oyo Butsuri 70 2000 1155

Author Title of Article
Akio Yoshimori Review: Surface and Interface Structures, Dynamical Processes and Atom-scale-Resolution Microscopes (in Japanese)
Journal Volume Year Pages Concerned
Gakujutsu Geppou 53 2000 1254-1258

Author Title of Article
S. Tsuneyuki, Y. Tateyama, T. Ogitsu and K. Kusakabe "Theoretical Search for New Materials: Low-Temperature Compression of Graphitic Layered Materials"
Journal Volume Year Pages Concerned
'Physics Meets Mineralogy'   2000 pp.299-307

Author Title of Article
K. Umemoto, S. Saito, and A. Oshiyama "Electronic structure of K3Ba3C60 and Rb3Ba3C60 superconductor"
Journal Volume Year Pages Concerned
Phys. Rev. B 60 2000 16186-16191

Author Title of Article
S. Okada and S. Saito "Stable polymers of C74 and C78 fullerenes"
Journal Volume Year Pages Concerned
Chem. Phys. Lett. 321 2000 156-162

Author Title of Article
K. Umemoto and S. Saito "Electronic structure of the Ba4C60 superconductor"
Journal Volume Year Pages Concerned
Phys. Rev. B 61 2000 14204-14208

Author Title of Article
K. Umemoto and S.Saito "Hybridization between K and C60 Electronic States in Superconducting K3Ba3C60"
Journal Volume Year Pages Concerned
Mol. Cryst. Liq. Cryst 340 2000 605-610

Author Title of Article
S. Saito "Electornic Properties of Potassium-Doped Carbon Nanotube Lattice"
Journal Volume Year Pages Concerned
Mat. Res. Soc. Proc. Vol.593 2000 pp.161-165

Author Title of Article
N. Umezawa and S.Saito "Excitation Spectra in the Time-Dependent Density-Functional Theory with Gradient Correction"
Journal Volume Year Pages Concerned
Mat. Res. Soc. Proc. Vol.579 2000 pp.75-80

Author Title of Article
S. Saito and K. Umemoto "Electronic Structure of Body-Centered Lattice Fullerides"
Journal Volume Year Pages Concerned
Proc. XIV International Winterschool on Electronic Properties of Novel Materials Vol.544 2000 pp.14-18

Author Title of Article
M. Usuda and N. Hamada Empirical LSDA+U study for electronic structure of hexagonal NiS
Journal Volume Year Pages Concerned
J. Phys. Soc. Jpn. 69 2000 744-748

Author Title of Article
N. Hamada and H. Ihara Electronic band structure of CuBa2Ca3Cu4O{10+x} (x=0, 1)
Journal Volume Year Pages Concerned
Physica B 284-288 2000 1073-1074

Author Title of Article
H. Yanagi, S. Inoue, K. Ueda, H. Kawazoe, H. Hosono, and N. Hamada Electronic structure and optoelectronic properties of transparent p-type conducting {CuAlO2}
Journal Volume Year Pages Concerned
J. Appl. Phys. 88 2000 4159-4163

Author Title of Article
N. Nakaoka, K. Tada, S. Watanabe, H. Fujita, and K. Watanabe "Partitioned Real-Space Density Functional Calculations of Bielectrode Systems under Bias Voltage and Electric Field"
Journal Volume Year Pages Concerned
Phys. Rev. Lett. 86 2001 540-543

Author Title of Article
S. Jeong and A. Oshiyama "Atomic and Electronic Structures of N-incorporated Si Oxides"
Journal Volume Year Pages Concerned
Phys. Rev. Lett. 86 2001 3574-3577

Author Title of Article
S. Okada, S. Saito, and A. Oshiyama "Energetics and Electronic Structures of Carbon nanotubes Encapsulating C60"
Journal Volume Year Pages Concerned
Phys. Rev. Lett. 86 2001 3835-3838

Author Title of Article
S. Horiguchi, M. Nagase, K. Shiraishi, H. Kageshima, Y. Takahashi and K. Murase "Mechanism of Potential Profile Formation in Silicon Single-Electron Transistors Fabricated Using Pattern-Dependent Oxidation"
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 40 2001 L29-L32

Author Title of Article
H. Tamura, K. Shiraishi, and H. Takayanagi "Semiconductor Ferromagnetism in Quantum Dot Array"
Journal Volume Year Pages Concerned
phys. Stat. sol. b 224 2001 723-725

Author Title of Article
Y. Miyamoto and O. Sugino First-principles calculations for Atomic Motions upon electronic excitation(in Japanese)
Journal Volume Year Pages Concerned
Kotai Butsuri   2001  

Author Title of Article
H. Kaji, K. Kakitani and A. Yoshimori Rotational motion of PF3 gear network on Ru(001)surface
Journal Volume Year Pages Concerned
Surface Sci. 473 2001 183-192

Author Title of Article
T. Akiyama and A. Oshiyama "First-principles Study of Multivacancy and Hydrogen Trapping in Silicon"
Journal Volume Year Pages Concerned
J. Phys. Soc. Jpn.   2001 in press

Author Title of Article
S. Okada, S. Saito, A. Oshiyama, and Y. Miyamoto "Electronic Structure and Energetics of Carbon nanotubes Encapsulating C60"
Journal Volume Year Pages Concerned
Proc. Int. Sympo. Nanonetwork Materials: Fullerenes, Nanotubes and Related Systems      

Author Title of Article
Tomonori Ito, Kenji Shiraishi and Akihito Taguchi "A simple approach to structural stability of semiconductors and their interfaces"
Journal Volume Year Pages Concerned
Jorurnal of Crystal Growth     in press

Author Title of Article
Akihito Taguchi, Kenji Shiraishi and Tomonori Ito "First-principles study of Si incorpora-tion process on GaAs(111)A surface"
Journal Volume Year Pages Concerned
Journal of Crystal Growth   2001 in press

Author Title of Article
Akihito Taguchi, Kenji Shiraishi, Yoshihiro Kangawa and Tomonori Ito "Theoretical investigations of adatom adsorptions on the As-stabilized GaAs(111)A surface"
Journal Volume Year Pages Concerned
Surface Science   2001 in press

Author Title of Article
Yoshihiro Kangawa, Tomonori Ito, Akihito Taguchi, Kenji Shiraishi and Tadashi Ohachi "A new theoretical approach to adsorption-desorption behavior of Ga on GaAs surfaces"
Journal Volume Year Pages Concerned
Surface Science   2001 in press

Author Title of Article
Yoshihiro Kangawa, K. Wakizono, Noriyuki Kuwano and Tomonoti Ito "Formation mechanism of Al segre-gated region in InAlAs/(110)InP"
Journal Volume Year Pages Concerned
Surface Science     in press

Author Title of Article
Yoshihiro Kangawa and Tomonori Ito "A new empirical interatomic potential for compound semiconductors and its application to thermodynamic stabilities"
Journal Volume Year Pages Concerned
Proceedings of 27th International Symposium on Compound Semiconductors     in press

Author Title of Article
N. Miyagishima, K. Okajima, K. Takeda, N. Oyama, T. Ohno, K. Shiraishi and T. Ito "Theoretical study on epitaxial growth of lattice-mismatched semiconductor systems"
Journal Volume Year Pages Concerned
Proceedings of the 25th Interbnational Conference on the Physics of Semiconductors     in press

Author Title of Article
K. Shiraisi, H. Kageshima, and M. Uematsu, "Microscopic mechanism of Si oxidation"
Journal Volume Year Pages Concerned
Proceedings of the 25th Interbnational Conference on the Physics of Semiconductors     in press

Author Title of Article
H. Okamoto, M. Kasahara, K. Takeda, and K. Shiraishi "Theoretical Possibility of Semiconductive Properties in Peptide Nanotubes"
Journal Volume Year Pages Concerned
Proceedings of the 25th Interbnational Conference on the Physics of Semiconductors     in press

Author Title of Article
K. Shiraishi et al Relation between growth modes and formation of misfit dislocations at InAs/GaAs(110)interfaces
Journal Volume Year Pages Concerned
Hyomen Kagaku 22   in press

Author Title of Article
C. Kanai, K. Watanabe and Y. Takakuwa Ab Initio Calculations on Etching of Graphite and Diamond Surfaces by Atomic hydrogen
Journal Volume Year Pages Concerned
Phys. Rev. B,     in press

Author Title of Article
T. Nakayama, K. Sano Monte Carlo Simulation of Defect Formation in ZnSe/GaAs Heterovalent Epitaxy
Journal Volume Year Pages Concerned
J. Cryst. Growth     in press

Author Title of Article
M. Murayama, T. Nakayama, A. Natori Electronic structures of sqrt3*sqrt3-Au/Si(111)surface
Journal Volume Year Pages Concerned
Surf. Science     in press

Author Title of Article
S. Sakurai, T. Nakayama Cl adsorption process on Si(111)surfaces
Journal Volume Year Pages Concerned
Surf. Science     In press

Author Title of Article
Yoshiyuki Miyamoto Anti-bonding driving caused by electron emission: Halogen desorption from Si surface
Journal Volume Year Pages Concerned
Solid State Communication     In press

Author Title of Article
Mineo Saito and Osamu Sugino "Anomalous temperature effect on the broad asymmetric Frank-Condon photoelectron spectrum of the C10 monocyclic ring cluster"
Journal Volume Year Pages Concerned
Phys. Rev. A     in press

Author Title of Article
K. Kakitani, A. Yoshimori, H. Aizawa and M. Tsukada Theoretical analyses of Phase transition and Debaye-Waller factor of Si(111)-Ag surface
Journal Volume Year Pages Concerned
Surface Sci.     in press

Author Title of Article
Y. Yagi, H. Kaji, K. Kakitani and A. Yoshimori Thermal desorption in the lattice gas model: H adsorbed on Si(100)
Journal Volume Year Pages Concerned
Surface Sci.     in press

Author Title of Article
H. Kaji, K. Kakitani and A. Yoshimori Quantum rotational states of PF3 molecule pair on Ru(001) surface
Journal Volume Year Pages Concerned
Surface Sci.     in press

[Reference Books]
Author Title of Book
T. Ito and K. Shiraishi principles of crystal Growth "Quantum Theoretical Approach to Crystal Growth" (in Japanese)
Publisher Year Pages
Baifukan, Tokyo 1997 30

Author Title of Book
Takashi Nakayama Electron States on Surfaces and Interfaces ( a Part ) (in Japanese)
Publisher Year Pages
Maruzen, Tokyo 1997 30

Author Title of Book
Akio Yoshimori Physics in 20th Century "Physics on Solid State Surfaces" (in Japanese)
Publisher Year Pages
Saiensu Sya 1998 8

Author Title of Book
Tomonori Ito "Quantum mechanical simulation of thin film growth for semiconductor materials design" RECENT RESEARCH DEVELOPMENTS IN APPLIED PHYSICS
Publisher Year Pages
Transworld Research Network 1998 43

Author Title of Book
Atsushi Oshiyama Technology of Self-Organization "Adsorption and Diffusion of Si adatom on Hydrogenated Si(100)" (in Japanese)
Publisher Year Pages
Baifukan 1999 11

Author Title of Book
T. Ito and K. Shiraishi Technology of Self-Organization "Self-organization in GaAs Thin-film Growth" (in Japanese)
Publisher Year Pages
Baifukan 1999 14

Author Title of Book
T. Ito, K. Shiraishi, T. Motooka, and Y. Hiraoka Crystal Growth in Computers(in Japanese)
Publisher Year Pages
Kyoritsu Syuppan 2001 in press

Author Title of Book
K. Shiraishi, H. Kageshima, and T. Ito Computational Science in Nano-electronics ( in Japanese)
Publisher Year Pages
Denshi Jyoho Tsushin Gakkai 2001 in press


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