東北大学金属材料研究所川添研究室-Institute for Materials Research, Tohoku University Kawazoe Laboratory

Basic Research

• Improvement to Achieve Higher Accuracy and Applications of All-electron Mixed-basis Program
• Application of Quantum Monte Carlo Method to Atom Systems
• Correct Explanation of Hund's Multiplicity Rule
• Approach to Surface Phenomena like Percolation as an Example by Physical Random Number Generator
• Studies of Ab Initio Computational Technique by Quantum Monte Carlo Method
• Development of Estimation of Conductivity in Nanoscale Materials

Integrated Simulation of Complex Systems - Study on Active Atom Wire Simulator

• Cyclodextrin-Polythiophene Inclusion Compounds for Molecular Device - Structure and Electric States in Insulator-Covered Molecular Conducting Wire
• Simulation of Molecular Rectifier by PNX Molecule
• Structure and Stability of Bi Dimer Linear Chains on Si (001) Surfaces
• Computer Simulation of Double-tethered Polymer
• Realization of "Molecular Enamel Wire" Concept for Molecular Electronics
• Theoretical Study on Molecular Rectifier with Donor-Spacer-Acceptor Structure
• Stability of Group-V Elements Dimer Linear Chains on Si(001) Surfaces
• Transition between N- and Z-Shaped Current-Voltage Characteristics in Semiconductor Multiple-Quantum-Well Structure
• Theoretical Analysis of Conductance in Metal-porphyrin Oligomer
• Transport Through Heterocyclic Molecule: Ab Initio Molecular Orbital Theory
• Electronic Transport Mechanism of a Molecular Electronic Device : Structural Effects and Terminal Atoms
• Theoretical Study for Polyphenyl Based Molecular Electronic Devices

Clusters

• First-Principles Studies on Structures and Properties of (BN)_x Metallofullerene
• Structure Optimization and Stability Analysis of Al_nH_3n Clusters by Ab initio Calculation
• Cluster Growth in Gas Phase by Direct Simulation Monte Carlo
• Quasiparticle Energy Estimation in Alkaline Metal Clusters by Ab initio Structure and Magnetic Properties of Mn Clusters
• Ab Initio Calculation of Reaction Process of Ni₆ and Ni₄ Clusters and Methanol
• Structure Optimization of Transition Metal Clusters by All-electron Mixed-basis Method
• Magnetism in Clusters of Non-magnetic Elements, Pd, Rh, and Ru
• Hydrogenated Silicon Fullerenes
• Novel Metal-Encapsulated Caged Clusters of Silicon and Germanium and their Assemblies
• Ferrimagnetic Behavior of Mn Clusters
• Theoretical study of Polarons and Self-trapped Excited States in One-dimensional C₆₀ Crystal
• Quasiparticle Energy in Si Clusters by All-electron Mixed-basis GW Approximation
• Simulation of Different Species Atom Insertion to C₆₀ by All-electron Mixed-basis Method
• Structure Optimization and Magnetism in Rhodium Clusters
• Ab Initio Studies of Atomic and Electronic Structures and Vibrational Properties of Caged Clusters of Silicon Stabilized by Metal or Hydrogen Atoms
• All-Electron Ab Initio Study of MgO Clusters with Tohoku University Mixed-Basis Program TOMBO · Chemical Functionalization of Si₂0H₂0
• Calculation of Quasiparticle Energy in Benzene Molecule by Ab Initio GW Approximation
• Systematic Large Scale Studies on Transition Metal Clusters by Ab Initio Calculation
• First Principles Study of the Growth of CdSe Clusters
• Molecular Dynamics Calculation of Ni6 Transition Metal Microcluster by All-electron Mixed-basis Method
• Electronic Properties of Carbon Onions
• Structural and Electronic Properties of Cu and Ag Clusters and Supported Clusters
• Novel Silicon Oligomer and Silicon Benzene
• Application of Metal Inclusion Fullerenes to Memory Elements

Nanotubes

• Structure and Physical Properties of 3d Transition Metal Atom Doped Single Walled Carbon Nanotubes
• Application of Carbon Nanotube Body to Unique Emitter: A First-Principles Study
• Phase Transformations in Single Wall Carbon Nanotube Bundles under Compression
• Doped Si Nano-wires
• Spin-polarized Transport through Doped Nanotubes Junctions in Presence of Applied Magnetic Field
• Structural Transformations in Single Wall Carbon Nanotubes upon Bundle Formation
• Nanoelectromechanical Sensors and Switches Based on Bent Carbon Nanotubes
• Ab Initio Geometry Optimization and Electronic Structure of Cs-doped Nanotubes
• Analysis of Electronic States in Superlattice Nanowires by Ab Initio Calculation
• Electronic Transport Properties of a Metal-Semiconductor Carbon Nanotube Heterojunction
• Piezo-Magnetic Nanotubes of Germanium
• Ab initio Molecular Dynamics Study of Cs-ion Insertion and Adsorption at Cap and Stem of Carbon Nanotubes
• Analysis of C₆₀ Insertion into Single Wall Carbon Nanotube by Molecular Dynamics Simulation
• TCNQ and Other Molecules in Single Wall Carbon Nanotubes

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Clathrates

• Elastic Moduli and Mechanical Stability of Clathrate Hydrates of Cubic Structure
• Role of Guest Molecules on the Stability of Different Cagelike Structures of Large Water Clusters Investigated by First-principles Calculations
• Thermodynamics and Mechanical Stability of Clathrate Hydrates of Cubic Structures I and II
• Lattice Dynamics Simulations of Clathrate Compounds
• Oxygen and Other Molecules in Cu Coordination Lattice

Surfaces and Interfaces

• Sodium Adsorption on Si (111) 7X7
• Computation of Si2p Chemical Shift at the SiO₂/ Si(100) Interface by Ab Initio All-electron Mixed-basis Method
• Ab Initio Calculation of Atomic Structures in Reconstructed Si(313)12x1 Surface
• Transition Metal-Silicon Sub-nano Clusters and Interaction of Transition Metal Elements with the Si(001) Surface

Bulks

• Design of Single Crystal for Next Generation Ultraviolet Light Transmission
• Prediction of XPS Spectra of Self-interstitial Atoms in Si by All-electron Mixed-basis Method
• Thermodynamic Properties in Cu-Au Alloy by Lattice Model with Renormalized Potential
• Spin-polarized Transport Properties in Diluted Magnetic Semiconductor　Heterostructures
• Numerical Simulation on Formation Process of Hydrates of Cement
• Precipitating of Copper in Dilute Fe-Cu Alloys
• Site Occupation in the Ni-Nb Phase
• Evaluation of Thermal Conductivity in Hydrogeneted Zr by Molecular Dynamics
• Analysis of Deformation Energy in ZrO₂-Y₂O₃ Ionic Crystal by Sublattice Model
• A Lead-Free High-Tc Ferroelectric BaTi₂O₅
• Study on Localization of Vibration near Mechanical Stability Boundary to Define Collapse Mechanism
• Electronic and Magnetic Studies of Double Impurities Doped TiO₂ - First-Principles Calculations
• Ab Initio Calculation of Total Energy Surface in Perovskite Ferroelectrics
• Design of Diluted Magnetic Semiconductor with Transition Metal Doped TiO2 and SrTiO₃
• Design of Diluted Magnetic Semiconductor with Perovskite Oxides
• Computational Design of New Derivatives of Organic Ionic Crystal DAST
• Development of Large Scale Ab Initio Computational Method and Its Prediction of Physical Properties in Ferroelectrics
• Molecular Dynamics Simulation of Temperature Dependence of Dislocation　Behavior in fcc Ni Single Crystal
• Study on fcc-bcc Phase Transition in Ca and Sr by Ab Initio Calculation
• Study on Solidification of Si by BCC Lattice Model with Renormalized Potential
• Thermodynamic Stability of GaAs/InAs Heterostructure
• Exchange Interaction and Magnetic Phase Transition in Layered Fe/Au(001) Superlattices
• First-Principles Studies on Pd Intercalated Graphite
• Ab Initio Study on Hardness of Borides

Hydrodynamics Studies for Crystal Growth Simulations

• Three-dimensional Oscillatory Convection of LiCaAlF₆ Melts in Czochralski Crystal Growth
• Marangoni Convection in the LiCaAlF₆ Crystal Growth by the Czochralski Technique
• Numerical Study on Optimal Condition of Fluoride Crystal Growth in Czochralski Technique

Others

• Structure and Function of Biomacromolecules : Application to New Materials
• Study on ZnP-C₆₀ Solar Cell by Ab Initio Calculation
• Fluid Dynamical Simulation of Star Polymers
• Estimation of Second and Third Virial Coefficient of Lattice Polymer with Various Topology
• LiBH₃ for High-Tc Superconductor
• Absolute Absorption of Ultraviolet Light Materials for Cosmetics

Contact Address

Institute For Materials Research Tohoku University
Katahira 2-1-1
Aoba-ku, Sendai
980-8577 Japan
: Telephone
(81)22-215-2054
: Facsimile
(81)22-215-2052
: E-Mail