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 |
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
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 |
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 |