Atsushi Oshiyama

Q: What Schools Are Affiliated With Atsushi Oshiyama

Atsushi Oshiyama is affiliated with the following schools: University of Tokyo, University of Tsukuba, Nagoya University, Institute of Science Tokyo, Kyoto University

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Atsushi Oshiyama

Computer Science

#6895

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#7262

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Machine Learning

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#2413

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Artificial Intelligence

#2666

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#2707

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#3972

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#4131

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computer-science Degrees

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Computer Science

Atsushi Oshiyama's Degrees

PhD Computer Science University of Tokyo
Masters Computer Science University of Tokyo
Bachelors Computer Science University of Tokyo

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Atsushi Oshiyama's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

New one-dimensional conductors: Graphitic microtubules. (1992) (2701)
Cohesive mechanism and energy bands of solid C60. (1991) (725)
Energetics and electronic structures of encapsulated C60 in a carbon nanotube. (2001) (317)
Magnetic ordering in hexagonally bonded sheets with first-row elements. (2001) (298)
Microscopic theory of atomic diffusion mechanisms in silicon (1984) (199)
Absence and presence of Dirac electrons in silicene on substrates (2013) (164)
Atomic corrugation and electron localization due to Moiré patterns in twisted bilayer graphenes (2014) (143)
Vacancy in Si: Successful description within the local-density approximation. (1992) (127)
A massively-parallel electronic-structure calculations based on real-space density functional theory (2010) (97)
New Metallic Crystalline Carbon: Three Dimensionally Polymerized C60 Fullerite (1999) (93)
Energetics and electronic structures of one-dimensional fullerene chains encapsulated in zigzag nanotubes (2003) (90)
Electronic and geometric structures of C70. (1991) (89)
Electron-state control of carbon nanotubes by space and encapsulated fullerenes (2003) (88)
Microscopic theory of impurity-defect reactions and impurity diffusion in silicon. (1985) (85)
Mechanisms of high temperature superconductivity (1989) (81)
Ionic metal KxC60: Cohesion and energy bands. (1991) (75)
Intrinsic ferromagnetism due to cation vacancies in Gd-doped GaN : First-principles calculations (2008) (74)
Atomic and electronic structures of oxygen on Si(100) surfaces: Metastable adsorption sites. (1990) (72)
Linear dependence of superconducting transition temperature on Fermi-level density-of-states in alkali-doped C60 (1992) (71)
Nanometer-Scale Ferromagnet: Carbon Nanotubes with Finite Length (2003) (69)
Curvature-induced metallization of double-walled semiconducting zigzag carbon nanotubes. (2003) (67)
Structures of steps and appearances of {311} facets on Si(100) surfaces. (1995) (67)
First-principles calculations of electron states of a silicon nanowire with 100,000 atoms on the K computer (2011) (65)
Absence of Dirac Electrons in Silicene on Ag(111) Surfaces (2012) (65)
Interwall interaction and electronic structure of double-walled BN nanotubes (2002) (64)
Electronic structure of Si46 and Na2Ba6Si46. (1995) (64)
Atomic and electronic structures of a Boron impurity and its diffusion pathways in crystalline Si (2001) (63)
Electronic structures of C60 fullerides and related materials (1992) (63)
Electrochemical Tuning of Electronic Structure of C60 and C70 Fullerene Peapods: In Situ Visible Near-Infrared and Raman Study (2003) (58)
Electronic structure of calcium-doped C60 (1992) (57)
Reconstruction of mono-vacancies in carbon nanotubes: Atomic relaxation vs. spin polarization (2006) (56)
Border states in heterosheets with hexagonal symmetry (2000) (53)
Nearly free electron states in carbon nanotube bundles (2000) (52)
Structural tristability and deep Dirac states in bilayer silicene on Ag(111) surfaces (2013) (52)
ADSORPTION AND DIFFUSION OF SI ADATOM ON HYDROGENATED SI(100) SURFACES (1997) (51)
Lifetimes of positrons trapped at Si vacancies. (1996) (50)
Comparative study of hybrid functionals applied to structural and electronic properties of semiconductors and insulators (2011) (50)
Possible mechanism of proton transfer through peptide groups in the H-pathway of the bovine cytochrome c oxidase. (2007) (49)
Carbon three-dimensional architecture formed by intersectional collision of graphene patches (2005) (49)
Sr6C60 and Ba6C60: Semimetallic fullerides. (1993) (48)
Electronic structures of solid BC59. (1992) (47)
Hole-Injection-Induced Structural Transformation of Oxygen Vacancy in α-Quartz (1998) (45)
Atomic and electronic structures ofα-Al2O3surfaces (2010) (45)
Diffusion and dimer exchange in surfactant-mediated epitaxial growth. (1994) (44)
FIRST-PRINCIPLES BAND-STRUCTURE CALCULATION OF YTTRIUM OXYSULFIDE (1998) (43)
STRUCTURAL STABILITY AND ADATOM DIFFUSION AT STEPS ON HYDROGENATED SI(100)SURFACES (1998) (43)
Microscopic mechanism of atomic diffusion in Si under pressure. (1992) (43)
Electronic structure of semiconducting nanotubes adsorbed on metal surfaces. (2005) (43)
Electronic structure of the superatom: A quasiatomic system based on a semiconductor heterostructure. (1986) (42)
Oxygen vacancy with large lattice distortion as an origin of leakage currents in SiO/sub 2/ (1997) (41)
Double-Metal-Ion/Single-Metal-Ion Mechanisms of the Cleavage Reaction of Ribozymes: First-Principles Molecular Dynamics Simulations of a Fully Hydrated Model System. (2005) (38)
Floating electron states in covalent semiconductors. (2012) (37)
Comparative study of vibrational frequencies of H 2 molecules in Si and GaAs (1997) (37)
DX center: Crossover of deep and shallow states in Si-doped AlxGa1-xAs. (1986) (36)
Energy bands and Fermi surfaces of quasi-one-dimensional transition metal chalcogenides Nb3X4 (1982) (36)
Spin-polarized electronic structures of La2CuO4 (1988) (35)
Spin-polarized electronic structures of La2CuO4 (1988) (35)
Design of C60-graphite cointercalation compounds. (1994) (35)
Performance evaluation of ultra-large-scale first-principles electronic structure calculation code on the K computer (2014) (35)
A new alternative model of type-C defects on Si(1 0 0) surfaces (2004) (35)
Large-scale density-functional calculations on silicon divacancies (2008) (34)
ATOMIC AND ELECTRONIC STRUCTURE OF DIVACANCIES IN CARBON NANOTUBES (2008) (33)
A new crystalline phase of four-fold coordinated silicon and germanium (2008) (33)
Electronic Structure of Quasi-One-Dimensional Transition Metal Chalcogenide Nb 3 X 4 (1983) (32)
Energetics in the initial stage of oxidation of silicon. (1991) (32)
A Novel Intrinsic Interface State Controlled by Atomic Stacking Sequence at Interfaces of SiC/SiO2. (2017) (31)
Stable atomic geometries of oxygen microclusters in silicon. (1988) (31)
Anisotropic momentum distribution of positron-annihilation radiation in semiconductors. (1991) (31)
A Simple scheme for estimating the pKa values of 5-substituted uracils (2011) (30)
Semiconducting form of the first-row elements: C60 chain encapsulated in BN nanotubes (2001) (30)
Atomic and electronic structures of an interface between silicon and beta -cristobalite. (1990) (29)
First-Principles Calculations on Mg Impurity and Mg–H Complex in GaN (1996) (29)
FIRST-PRINCIPLES STUDY OF INTRINSIC DEFECTS IN YTTRIUM OXYSULFIDE (1999) (27)
Si nanowire FET and its modeling (2011) (26)
Structural stability and energy-gap modulation through atomic protrusion in freestanding bilayer silicene (2015) (26)
Interstitial channels that control band gaps and effective masses in tetrahedrally bonded semiconductors. (2014) (26)
Identification of metallic phases of In atomic layers on Si(111) surfaces (2012) (26)
Atomic and electronic structures of N-incorporated Si oxides. (2001) (25)
Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene. (2013) (25)
Resonant bonds in symmetry-lowering distortion around a Si divacancy. (1994) (24)
X-ray emission spectrum of solid C60 (1991) (24)
Dimer exchange mechanism for substitutional As adsorption on Si(100). (1993) (24)
Band Structures of Wurtzite InN and Ga1-xInxN by All-Electron GW Calculation (2004) (23)
First principles studies on In-related nitride semiconductors (2009) (23)
Atomic and electronic structures of carbon nanotubes on Si(001) stepped surfaces. (2006) (23)
First-principles study of yttrium oxysulfide: bulk and its defects (2000) (23)
E′ Centers in α Quartz in the Absence of Oxygen Vacancies: A First-Principles Molecular-Dynamics Study (2003) (22)
Electrical Resistivity due to Electron-Electron Scattering in Quasi-One-Dimensional Metals (1978) (22)
Magnetic ordering of dangling bond networks on hydrogen-deposited Si(111) surfaces. (2003) (21)
Electronic structure of metallic rhombohedral C60 polymers (2003) (21)
First-principles calculations of boron-related defects in SiO 2 (2003) (21)
DIFFUSION MECHANISMS OF A SI ADATOM ON H-TERMINATED SI(100) SURFACES (1998) (21)
Enol-to-keto tautomerism of peptide groups. (2006) (21)
Theory of electronically stimulated defect migration in semiconductors (1984) (21)
Energetics of ice nanotubes and their encapsulation in carbon nanotubes from density-functional theory (2007) (21)
Energetics and electronic structure of C70-peapods and one-dimensional chains of C70 (2003) (20)
Band-unfolding approach to moire-induced band-gap opening and Fermi level velocity reduction in twisted bilayer graphene (2016) (20)
Atomic and electronic structures of α-Al2O3 surfaces (2010) (20)
Density-functional calculations and eigenchannel analyses for electron transport in Al and Si atomic wires (2004) (20)
Halogen doping in solid C60 (1992) (20)
Mechanisms of diffusion of boron impurities in SiO2. (2003) (19)
Prediction of electronic properties of carbon-based nanostructures (2002) (19)
Structural evolution and optoelectronic applications of multilayer silicene (2015) (19)
Effect of anisotropic Coulomb field on Si 2p core levels in oxidized silicon. (1991) (18)
Density-functional study of atomic and electronic structures of multivacancies in silicon carbide (2016) (18)
First-Principles Pseudopotential Total-Energy Calculations for Elemental,Compound and Alloy Semiconductors (1987) (18)
Covalency, elasticity and electron correlation in Si vacancies (1995) (18)
Surface energy of Si(110)‐ and 3C‐SiC(111)‐terminated surfaces (2014) (17)
Atomic structures and energetics of 90° dislocation cores in Ge films on Si(001) (2010) (17)
Quantum effects in a double-walled carbon nanotube capacitor (2007) (17)
Magic Numbers of Multivacancy in Crystalline Si: Tight-Binding Studies for the Stability of the Multivacancy (1998) (16)
Electronic structure of the silicon divacancy. (1990) (15)
Pressure and Orientation Effects on the Electronic Structure of Carbon Nanotube Bundles (2001) (15)
Real-space-partitioned separable pseudopotential. (1992) (15)
Stability and electronic structure of ultrathin-layer superlattices: (GaAs)n/(AlAs)n. (1987) (15)
Scanning-tunneling-microscopy images of Ge adsorbed on an As-covered Si(001) surface. (1994) (15)
Structures and reactions of missing dimers in epitaxial growth of Ge on Si(100). (1995) (14)
Electronic structure of stacked C60 shuttlecocks (2004) (14)
Complex diffusion mechanisms of a silicon adatom on hydrogenated Si(100) surfaces : on terraces and near steps (1999) (14)
Free energy molecular dynamics simulations of pulsed-laser-irradiated SiO2: Si–Si bond formation in a matrix of SiO2 (2005) (14)
Fermi Surfaces of Alkali-Metal-Doped C60 Solid (1991) (14)
Electronic structure of alkali and alkaline-earth doped solid C60 (1993) (14)
Relation between nanomorphology and energy bands of Si nanowires (2013) (13)
Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers (2012) (13)
Multivacancy and Its Hydrogen Decoration in Crystalline Si (1999) (13)
Chemical controllability of charge states of nitrogen-related defects inHfOxNy: First-principles calculations (2008) (12)
Magic angle and height quantization in nanofacets on SiC(0001) surfaces (2014) (12)
Atomic reconstruction and electron states at interfaces between 3C-SiC(111) and Si(110) (2013) (12)
Open edge growth mechanisms of single wall carbon nanotubes (2001) (12)
Metastable atomic configurations for oxygen adsorption on Si (100) surfaces (1990) (11)
Evaluation of photo-induced shear strain in monoclinic VTe2 by ultrafast electron diffraction (2018) (11)
Electronic structure of K 3 Ba 3 C 60 and Rb 3 Ba 3 C 60 superconductors (1999) (11)
Energetics and local vibrations of the DX center in GaAs. (1993) (11)
Unfolding energy spectra of double-periodicity two-dimensional systems: Twisted bilayer graphene and MoS 2 on graphene (2018) (11)
Crossover between silicene and ultra-thin Si atomic layers on Ag(111) surfaces (2015) (11)
Self-diffusion in crystalline silicon: A Car-Parrinello molecular dynamics study (2011) (11)
Electronic and geometric structures of multi-walled BN nanotubes (2002) (11)
Electronic structure of (SN)x and its intercalate (SNBry)x (1981) (10)
Indirect phase transition of TiC, ZrC, and HfC crystal structures (2016) (10)
E' CENTERS IN SILICON DIOXIDE: FIRST-PRINCIPLES MOLECULAR DYNAMICS STUDIES (2004) (10)
Reaction pathway for Sb-dimer rotation in conversion of Sb4 precursors on Si(001). (1994) (10)
Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride (2018) (10)
Electron doping through lithium intercalation to interstitial channels in tetrahedrally bonded SiC (2015) (10)
First-principle study on GaN epitaxy on lattice-matched ZrB2 substrates (2003) (10)
Role of Ge surface segregation in Si/Ge interfacial ordering: Interface formation on a monohydride surface. (1995) (10)
Hybrid density-functional study of the vibrational frequency of a H 2 molecule at the tetrahedral site of silicon (1998) (9)
First-Principles Study of Hydrogen Incorporation in Multivacancy in Silicon (2001) (9)
Structural stability and scanning tunneling microscopy images of strained Ge films on Si(001) (2013) (9)
Electronic structures of superconducting ionic metal KxC60 (1991) (9)
Structural stability and energy levels of carbon-related defects in amorphous SiO2 and its interface with SiC (2018) (9)
Validity of the broken-bond model for the DX center in GaAs. (1992) (9)
Formation of titanium-carbide in a nanospace of C78 fullerenes (2007) (8)
Microscopic Mechanisms of Initial Formation Process of Graphene on SiC(0001) Surfaces: Selective Si Desorption from Step Edges (2016) (8)
Electronic structure of fullerides (1992) (8)
Self-Consistent Band Structures of First-Stage Alkali-Metal Graphite Intercalation Compounds (1986) (8)
Large-scale real-space density-functional calculations: Moiré-induced electron localization in graphene (2015) (8)
First-principles molecular dynamics study of proton transfer mechanism in bovine cytochrome c oxidase (2007) (8)
Mining single-electron spectra of the interface states from a supercell band structure of silicene on an Ag ( 111 ) substrate with band-unfolding methodology (2017) (8)
Energy compensation mechanism for charge-separated protonation states in aspartate-histidine amino acid residue pairs. (2010) (8)
Energetics, Electron States, and Magnetization in Nearly Zigzag-Edged Graphene Nano-Ribbons (2015) (8)
Electronic structure of a modulation-doped spherical semiconductor heterostructure with mesoscopic dimensions. (1988) (7)
Stabilization Mechanism of Vacancies in Group-III Nitrides: Exchange Splitting and Electron Transfer (2010) (7)
CHEMICAL DIFFERENCES IN SURFACE DIFFUSION : SI AND GE ADATOMS AT THE DB STEP ON THE HYDROGENATED SI(100) SURFACE (1999) (7)
First-principles calculation for scanning-tunneling-microscopy images of Kr adsorbed on a monolayer graphite surface (2003) (7)
New electron states that float on semiconductor and metal surfaces (2005) (7)
Atomic force microscope manipulation of Ag atom on the Si(111) surface (2016) (7)
Microscopic mechanism of adatom diffusion on stepped SiC surfaces revealed by first-principles calculations (2021) (7)
Scanning tunneling microscopy images of argon monolayer on a monolayer graphite surface (2003) (7)
Lattice‐matched interface between GaN and ZrB2 (2003) (7)
Atomic structure and phonons in the π-bonded chain of the clean diamond (111) surface (1998) (6)
Energetics of the surface step and its morphology on the 3C-SiC(111) surface clarified by the density-functional theory (2019) (6)
First-principles calculations that clarify energetics and reactions of oxygen adsorption and carbon desorption on 4H-SiC (11-20) surface (2016) (6)
2020 IEEE Electron Devices Technology and Manufacturing Conference (EDTM) (2020) (6)
Stability and lattice vibrations of the clean diamond (111) surface (1999) (6)
Comprehensive Study on Band-Gap Variations in sp3-Bonded Semiconductors: Roles of Electronic States Floating in Internal Space (2017) (6)
First-principle calculations for mechanisms of semiconductor epitaxial growth (2002) (6)
Significant change in electronic structures of heme upon reduction by strong Coulomb repulsion between Fe d electrons. (2009) (6)
Magnetic ordering of Ga wires on Si(100) surfaces (2000) (6)
Atomic and Electronic Structures of Deformed Graphite Sheets (1998) (6)
Spin-polarized electronic structure of Cr impurities in ZnS. (1988) (6)
Work Function of Alkali-Atom Adsorbed Graphite (1985) (5)
Enhanced Si and B diffusion in semiconductor-grade SiO2 and the effect of strain on diffusion (2006) (5)
First-principle study of ammonia decomposition and nitrogen incorporation on the GaN surface in metal organic vapor phase epitaxy (2019) (5)
Quantum effects in a cylindrical carbon-nanotube capacitor (2007) (5)
Electron Confinement Due to Stacking Control of Atomic Layers in SiC Polytypes: Roles of Floating States and Spontaneous Polarization (2014) (5)
Selective alignment of carbon nanotubes on sapphire surfaces: bond formation between nanotubes and substrates. (2011) (5)
Density functional calculations for structures and energetics of atomic steps and their implication for surface morphology on Si-face SiC polar surfaces (2020) (5)
Electron and Hole Confinement in Hetero-Crystalline SiC Superlattice (2015) (5)
Si nanowire device and its modeling (2010) (5)
Theoretical study on stable structures and diffusion mechanisms of B in SiO2 (2003) (5)
Local-Spin-Density-Functional Approach to High-Tc Copper Oxides (1989) (4)
Real-space density-functional calculations for Si divacancies with large size supercell models (2006) (4)
Vibration of hydrogen molecules in semiconductors: anharmonicity and electron correlation (1999) (4)
Absence of Oxygen-Vacancy-Related Deep Levels in the Amorphous Mixed Oxide (Al2O3)1−x(SiO2)x : First-Principles Exploration of Gate Oxides in GaN -Based Power Devices (2020) (4)
Saito and Oshiyama reply. (1995) (4)
A two-dimensional liquid-like phase on Ga-rich GaN (0001) surfaces evidenced by first principles molecular dynamics (2020) (4)
Formation and Stability of 90 Degree Dislocation Cores in Ge Films on Si(001) (2011) (4)
Si Nanowire FET Technology (2011) (4)
Spontaneous appearance of a low-dimensional magnetic electron system on semiconductor nanostructures (2015) (3)
Electronic structure calculations for a carbon nanotube capacitor with a dielectric medium (2009) (3)
Barrierless bond breaking and exchange diffusion on Si(100)–H (1998) (3)
Electronic structures of polyglycine and active sites of cytochrome c oxidase (2004) (3)
Gallium-gallium weak bond that incorporates nitrogen at atomic steps during GaN epitaxial growth (2021) (3)
Increased stability of C60 encapsulated in double walled carbon nanotubes (2008) (3)
Theory of electrical resistivity in an interacting two-carrier system: application to (SN)X and (SNBry)X (1981) (3)
Order- N orbital-free density-functional calculations with machine learning of functional derivatives for semiconductors and metals (2021) (3)
First-principle molecular dynamics study of bond disruption and formation in SiO2 upon irradiation (2006) (2)
Ge vacancies at Ge/Si interfaces : Stress-enhanced pairing distortion (2008) (2)
Unfolding energy spectra of multi-periodicity materials (2017) (2)
Large-Scale First-Principles Electronic Structure Calculations for Nano-Meter Size Si Quantum Dots (2010) (2)
Pressure Dependence of Formation and Migration Enthalpies for Atomic Diffusion in Si: Conjugate Gradient Minimization of Total Energy (1992) (2)
Electronic Structures of Fullerenes and Fullerides (1992) (2)
14 – Magnetism in Nanometer-scale Materials that Contain No Magnetic Elements (2006) (2)
Energetics and kinetics for Si–Ge intermixing on Ge-adsorbed hydrogenated Si(100) surfaces (1999) (2)
Morphology of vacancy aggregates in carbon nanotubes: Thinning control due to interwall interaction (2010) (2)
Bandgaps of Ga1−xInxN by all-electron GWA calculation (2003) (2)
Origin of Repulsive Interactions between Bunched Steps on Vicinal Solid Surfaces (2015) (2)
Electronic structure of fullerenes and fullerides: artificial atoms and their solids (1992) (2)
Large-scale electronic-structure calculations for nanomaterials in density functional theory (2011) (2)
Oxygen Incorporation Kinetics in Vicinal m(10−10) Gallium Nitride Growth by Metal‐Organic Vapor Phase Epitaxy (2020) (2)
Effect of External Pressure and Internal Stress on Imyurity Diffusion in Silicon (1993) (2)
Electronic structure and band gap of (GaP)1(InP)1(111) superlattice (1989) (2)
Car–Parrinello Molecular Dynamics (2015) (2)
Microscopic surface structures and macroscopic thin-film morphology (1996) (2)
Okada, Saito, and Oshiyama Reply: (2000) (2)
Computational study of oxygen stability in vicinal m(10−10)-GaN growth by MOVPE (2020) (2)
Defect-free interface between amorphous (Al2O3)1−x(SiO2)x and GaN(0001) revealed by first-principles simulated annealing technique (2021) (2)
Sequential Lattice Relaxation Model within the Double Configuration Coordinate for the DX Center in AlGaAs (1990) (1)
First-Principles Calculation on Hydrogen Passivation Mechanism in Mg Doped GaN (1995) (1)
Symmetry and Spin of the Decavacancy in Crystalline Si (2010) (1)
Modulation of deep level structures in SiO2 upon nitrogen incorporation (2001) (1)
Diameter-selective alignment of carbon nanotubes on Si(001) stepped surfaces. (2014) (1)
RSDFT-NEGF Quantum Transport Simulation of Ultra-Small Field-Effect Transistors (2020) (1)
A precaution for the hybrid density functional calculation of open-shell systems (2016) (1)
First-principles study of lateral atom manipulation assisted by structural relaxation of a scanning tip apex (2017) (1)
MICROSCOPIC ORIGIN OF THE DX CENTER IN GaAs AND AlxGa1−xAs (1993) (1)
Microscopic mechanism of carbon annihilation upon SiC oxidation due to phosphorus treatment: Density functional calculations combined with ion mass spectrometry (2017) (1)
Band structures and antiferromagnetism of (La1−xSrx)2CuO4 (1988) (1)
Mechanisms of initial oxidation of 4H-SiC (0001) and (000$\bar{1}$) surfaces unraveled by first-principles calculations (2016) (1)
Role of the Ionicity in Defect Formation in Hf-Based Dielectrics (2007) (1)
Structural determination of phosphosilicate glass based on first-principles molecular dynamics calculation (2018) (1)
Ferromagnetic Electronic Structures of Ga Wires on Si(001) Surfaces (2000) (1)
Energy Bands and Stable Structures of Ultra-Thin- Layer Semiconductor Superlattices (1986) (1)
Atomic Geometry and Its Stability of Oxygen Impurities in Silicon (1991) (1)
Interlayer Interaction that is Decisive in the Energy Gap of a Few Layer Phosphorene (2016) (1)
Positron Lifetime in Si Multivacancies (1995) (1)
Roles of shape and space in electronic properties of carbon nanomaterials (2010) (1)
E' centers in alpha quartz in the absence of oxygen vacancies: a first-principles molecular-dynamics study. (2003) (1)
Chemical trends and s-p hybridization in the DX center in GaAs. (1993) (1)
Band Structures and Electronic Properties of Metallic Polymer (SN) x and its Intercalates (SNBr y ) x (1985) (1)
First-principles calculations of boron-related defects in SiO2 (2003) (1)
Electronic structure analysis of core structures of threading dislocations in GaN (2019) (1)
Disordered Regions in Crystalline Silicon at High Temperatures (1985) (0)
Fermi-velocity reduction in twisted bilayer graphene: large-scale density-functional calculations (2012) (0)
25pTG-12 New Reconstruction Mechanism of Dense SiC(111) on Sparse Si(110) Interface (2011) (0)
Alignment of Carbon Nanotubes on Sapphire Surfaces with Strong Interactions (2011) (0)
Nano-scale ferromagnets on semiconductors: Ga adsorbates on Si (100) surfaces (2001) (0)
Step morphology on SiC surfaces clarified by first-principles calculations (2020) (0)
Localized Resonant State and Its Appearance in Energy Gap in Pressurized GaAs (1991) (0)
An atomistic insight into reactions and free-energy profiles of NH3 and Ga on GaN surfaces during the epitaxial growth (2022) (0)
Edge-Localized Spin-Polarized State in Nanofacet Formed on SiC(0001) Surfaces (2015) (0)
29p-X-2 Cohesion and Energy Bands of K_XC_ (1991) (0)
MECHANISMS OF EPITAXIAL GROWTH ON SI(100) SURFACES (2001) (0)
Electoronic Structure Analysis of a Complex of Screw Dislocation, Mg and H Impurities in GaN (2020) (0)
29p-BPS-18 Cohesive Mechanism and Band Structure of Solid C_ (1991) (0)
Initial Stage of Oxidation of Silicon: A State-of-the-Art Calculation (1992) (0)
S11.29 Possible proton transfer mechanism through peptide groups in the H-pathway of the bovine cytochrome c oxidase (2008) (0)
Surface Science Letters New electron states that float on semiconductor and metal surfaces (2005) (0)
1SP7-07 First principles studies on the proton transfer mechanism in cytochrome /c/ oxidase(1SP7 Elucidation of Protein Functions at the Atomic Level with X-ray structural, Vibrational spectroscopic, Molecular biological and Theoretical analyses,The 47th Annual Meeting of the Biophysical Society of (2009) (0)
Atomic and electronic structures of nitrogen vacancies in silicon nitride: Emergence of floating gap states (2022) (0)
2P038 Proton transfer through peptide bond (2005) (0)
Quantum Box: Gallium Arsenide Microclusters Embedded in Aluminum Arsenide (1987) (0)
Charge-state-dependent boron diffusion in SiO2 (2003) (0)
Structural Evolution and Optoelectronic Applications of (2015) (0)
Large-Scale Electronic-Structure Calculations in the Real-Space Scheme: Bilayer Graphene and Silicene (2013) (0)
Microscopic identification of stepped SiC(0001) and the reaction site of hydrogen-rich epitaxial growth (2022) (0)
Stabilization Mechanisms in Multiwalled Peapods (2007) (0)
First-principle study of structures and energetics of atomic steps on GaN(0001) surface (2020) (0)
Si/Ge Ordered Interface: Structure and Formation Mechanism (1995) (0)
Multi-step atomic interchange mechanism for atom manipulation on semiconductor surfaces. (2016) (0)
Chickens or Eggs in the Atomic World: Structures and Electronic Properties of Defects in Semiconductors (2022) (0)
Band-gap variations in polytypes of SiC: misleading parameter ``hexagonality''and proposal of new parameter (2013) (0)
Magic numbers of multivacancy in silicon and its hydrogen decoration (1999) (0)
29p-W-4 Electronic Structure of Carbon Nanotube (1992) (0)
Analysis of electronic states and the structures of amorphous silicon through first-principles calculations (2017) (0)
Large-scale density-functional calculations in real space and its application to bilayer graphene and semiconductor epitaxial growth (2019) (0)
First-principles Study of Methyl-group-absorbed GaAs (001) Surfaces as Growing Surface Models during OMVPE (2001) (0)
Structural Stability and Electronic Properties of Two Dimensional Transition Metal Carbides (2017) (0)
Effects of Hydrogen‐Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase (2009) (0)
Interface Localized States on Heterojunction of Graphitic Networks (2000) (0)
New Properties of Carbon‐Based Nanostructures: Tubes, Peapods and Flakes (2002) (0)
S1f1-7 Theoretical approaches for protein function(S1-f1: "Structural chemical studies on physiological functions of proteins",Symposia,Abstract,Meeting Program of EABS & BSJ 2006) (2006) (0)
Electronic structure analysis at threading dislocation and at m-plane surface of nanopipes in GaN thin films (2019) (0)
Magnetism of Dangling Bond Networks on Hydrogen Deposited Si(111) Surfaces (2005) (0)
Electronic structure of carbon nanotubes adsorbed on Si(001) vicinal surfaces. (2006) (0)
Intrinsic spin polarization of cation vacancies in group-III nitrides (2009) (0)
Semiconductor Device Simulation with Quantum Mechanics (2018) (0)
Large‐Scale First‐Principles Electronic Structure Calculations for Silicon Nanostructures (2011) (0)
First-principles Study of Defect Structures in Yttrium Oxysulfide (1998) (0)
Atomistic insight into the initial stage of graphene formation on SiC(0001) surfaces (2022) (0)
Computer Simulations of Silicon Nanowires and its Visualization with π-CAVE System (2012) (0)
Modeling of the hopping conduction in semiconductors with dislocation and impurities from first-principles calculation (2019) (0)
First-principles Calculations on Mechanisms of Semiconductor Epitaxial Growth (1998) (0)
Theoretical study on the effect of incorporation of Hf atoms in AlON gate dielectrics (2018) (0)
Oxygen plasma etching of graphene: A first-principles dynamical inspection of the reaction mechanisms and related activation barriers (2013) (0)
Structural and electronic properties of freestanding bilayer silicene (2015) (0)
An atomic-level insight into the surface step edge of GaN (2019) (0)
28a-A-4 ELECTRONIC STRUCTURE OF THE SUPERATOM (1986) (0)
26pSB-11 A DFT study of formation process of Graphene on SiC surface (2012) (0)
1-D hopping conduction model for the leakage current on the threading dislocation in p-n diodes (2020) (0)
First‐principles calculations on spin polarization of vacancies in nitride semiconductors (2011) (0)
Novel unfolding method for multi subsystems each with distinct periodicity: examples of twisted-bilayer graphene and MoS 2 /graphene (2018) (0)
Generation of Acceptor Levels in Ge by the Uniaxial Strain - A Theoretical Approach (2008) (0)
Approaches Based on Mathematical Model (2002) (0)
Bistability of Oxygen Vacancy in Silicon Dioxide (1997) (0)
29a-WB-4 Adsorption, Diffusion, and Dimer Exchange in Surfactant Epitaxy (1994) (0)
Oxygen Dissociation and Adsorption on Si(100) Reconstructed Surfaces (1990) (0)
DEFECT STRUCTURE AND DYNAMICS IN SILICON. (1985) (0)
Insight into the Step Flow Growth of Gallium Nitride Based on Density Functional Theory (2022) (0)
25p-PS-58 EXISTENCE OF CRYSTALLINE SiO_2 AT THE HIGHLY MISMATCHED Si/SiO_2 INTERFACE (1991) (0)
1P182 Theoretical Investigation into Proton Transfer Mechanism Involving Peptide Bonds(5. Heme protein,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006) (2006) (0)
Physics B: Physics of Condensed Matter: Preface and acknowledgements (2006) (0)
Ab initio calculations on novel interface states caused by the stacking sequence in SiC/SiO 2 interfaces (2018) (0)
Crystal Growth : A Challenge toward Spatiotemporal Multi-Scale Phenomena (2023) (0)
[Illinois] Materials Design through Computics: Large-Scale Density-Functional Calculations for Nanomaterials in the Real-Space Scheme (2014) (0)
LSD Calculation of Electronic Structure of High Tc Superconductor: La–Sr–Cu–O Systems (1987) (0)
Microscopic physical origin of charge traps in 3D NAND flash memories (2022) (0)
Conference-ACSIN-10-Large-Scale First-Principles Electronic Structure Calculations for NanoMeter Size Si Quantum Dots (2010) (0)
Electronic and Structural Properties of Si 46 : A Novel Solid of Silicon Fullerenes (1994) (0)
Elementary Atomic Reactions and Thin Film Morphology( Quantum Mechanical Approach to Epitaxial Growth) (1996) (0)
4a-T-2 Oxygen adsorption on Si (100) surface II : Total Energy and Force calculation (1989) (0)
Conjugate-Gradient Total-Energy Minimization: Defects in Silicon (1993) (0)
Electronic structures in SiC/SiO2 interface from first-principles calculation -Roles of peculiar electron states floating in internal space- (2016) (0)
Atom-Scale Dynamics in Surface-Catalyzed Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride (2019) (0)
Atomic Structures and Electronic Properties of Hard- and Soft-Nanomaterials (2015) (0)
Step Structures and Group IV Adatom Diffusion on Hydrogenated Si(100) Surfaces (1999) (0)
7aAV-6 First principles calculation for heterocrystalline super lattice (2014) (0)
Structural stability and electronic levels of carbon-associated defects in SiO 2 : First-principles study (2019) (0)
Order N Ab-initio Molecular Dynamics that Exploits the Locality of Atomic Forces (2018) (0)
Clarification of the relations between stacking structures of ${\it sp}^3$ network materials and their band gaps (2012) (0)
Self-Healing of Divacancies in Carbon Nanotubes. (2005) (0)
Electronic Structure Analysis in GaN with Mg Impurities and Screw Dislocation (2019) (0)
Microscopic Identification of Surface Steps on SiC by Density-Functional Calculations (2019) (0)
First-principle study of energy-band control by cross-sectional morphology in [110]-Si nanowires (2011) (0)
[Young Scientist Presentation Award Speech] First-Principles Electronic Structure Analysis in GaN with Screw Dislocation and Mg Impurity Complex (2020) (0)
Carbon-related defects in SiO 2 : Determination of defect structures and electronic states (2018) (0)
3SB08 Theoretical studies on proton and electron transfers in proteins (2004) (0)
Abstract Submitted for the MAR12 Meeting of The American Physical Society Fermi-velocity reduction in twisted bilayer graphene: large-scale density-functional calculations (2011) (0)
Structures and reactivity of atomic steps on semiconductor surfaces (1995) (0)
Electronic structure and energetics of carbon nanotubes encapsulating C60 (2002) (0)
Spin, Structure, and Charge of Decavacancy V10 in Crystalline Silicon (2011) (0)
Microscopic Mechanism of Reduction in Carbon-Related Defects at a SiC/SiO 2 Interface Due to Phosphorus Treatment (2019) (0)
Topics 35 and 36: Circulatory Assist: Applications 1/2 (1993) (0)
First-Principles Study of Nanofacet Formation on 4H-SiC(0001) Surface (2014) (0)
Total energy electronic structure calculations : from silicon to carbon 60 (1994) (0)
Atomic and electronic structures of interfaces between amorphous (Al2O3)1−x(SiO2)x and GaN polar surfaces revealed by first-principles simulated annealing technique (2023) (0)
Computics Approach toward Clarification of Atomic Reactions during Epitaxial Growth of GaN (2020) (0)
Multistep atomic reaction enhanced by an atomic force microscope probe on Si(111) and Ge(111) surfaces (2016) (0)

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