The Institute of Scientific and Industrial Research, Osaka University


LAST UPDATE 2017/02/26

  • 研究者氏名
    Researcher Name

    小口多美夫 Tamio OGUCHI
    教授 Professor
  • 所属
    Professional Affiliation

    The Institute of Scientific and Industrial Research, Osaka University

    附属産業科学ナノテクノロジーセンター ナノ機能予測研究分野
    Nanoscience and Nanotechnology Center, Department of Theoretical Nanotechnology
  • 研究キーワード
    Research Keywords

    Condensed Matter Theory
    First-Principles Calculation
    Novel Properties with Broken Symmetry
    Environmental and Energy Materials
Research Subject
First-Principles Prediction of Properties for Materials Design

研究の背景 Background


In the fields of materials and devices research, the direction leading to an environmental benign and ubiquitous society is strongly required. Much attention has been paid to the general-purpose non-empirical nature of first-principles calculation approaches because design-oriented methods become important in such target-driven research. First-principles calculations are based on the quantum-mechanical principles and used to investigate the mechanism of properties and functionalities appearing in specific materials and devices, though some approximations are assumed, leading to materials design.

研究の目標 Outcome


The mission of our laboratory is theoretical prediction of novel properties of materials by first-principles calculations. By exploring the electronic structure and microscopic mechanisms, the guidelines for design of materials with suitable properties are constructed. The development of fundamental theory and calculation methods is also one of the missions.

研究図Research Figure

Fig.1. Electronic wave function squared of the Rashba-split metallic state near the Fermi energy in Au wires on Si(557) surface. Large amplitude is seen along the Au (large yellow balls) and neighboring Si zigzag structure but certain two-dimensional extension crossing the terrace of the surface. Fig.2. A: AFM image of a Bi thin film. B: Front (top) and top (bottom) views of model structure used in the calculation. C: Brillouin zone (red) of model structure compared to the hexagonal surface Brillouine zone (black). D: Calculated band dispersions in the 1D and 2D systems. E: Comparison of the ARPES data with the calculated band dispersion. F: Spin-resolved spectra for the in-plane and out-of-plane components. G: Experimental band dispersion compared with the theoretical 1D Rashba splitting.

文献 / Publications

J. Electron Spectrosc. Relat. Phenom. (2014). doi:10.1016/j.elspec.2014.09.004; Phys. Rev. Lett. (2015). doi:10.1103/PhysRevLett.114.066402.