Materials Functionality Design

Group Web Site

[ Professor ] Masafumi Shirai
Materials Functionality Design

[ Associate Professor ] Kazutaka Abe
Materials Science under Extreme Conditions

[ Assistant Professor ] Masato Tsujikawa

[ Assistant Professor ] Hikari Shinya

[ Research Fellow ] Tufan Roy

Research Activities

Various kinds of materials are utilized for processing, communication, and storage of massive data in modern information devices. Our research objectives are as follows: (1) theoretical analyses of quantum phenomena in materials and nanostructures, (2) computational design of materials and nanostructures which possess new functionalities, (3) development of materials design scheme utilizing large-scale computational simulation techniques.

Materials Functionality Design (Prof. Shirai)

Our research interest is focused on “spintronics” to realize new functional devices. The main topic is theoretical analysis of spin-dependent transport properties in highly spin-polarized materials. We extend our theoretical research to electric-field effect on magnetic anisotropy in ferromagnetic films for realizing low power-consumption devices. We reveal the origin of voltage controlled magnetic anisotropy (VCMA) at the MgO/Pt/Fe interface by ab initio calculations and XMCD measurements. The voltage-induced electric quadrupole of Pt atom contributes to VCMA

Research topics

  • Design of new spintronics materials based on first-principles calculation
  • Theoretical analysis of transport properties in spintronics devices
  • Computational simulation of nanostructure-growth process on surface
  • Development of simulation scheme for material/device functionality design
Fig.1:Voltage-induced modulation of charge distribution of Pt atom at the MgO/Pt/Fe interface

Materials Science under Extreme Conditions(Assoc. Prof. Abe)

We investigate the properties of dense materials by using ab initio methods. Our current research focuses on metallic hydrides, which are predicted to show high-temperature superconductivity driven by electron-phonon coupling. We are also developing simulation techniques to search stable structures from first principles. The structural search methods are quite useful for examining unknown substances and, therefore, likewise applicable to designing new materials at one atmosphere.

Research topics

  • Matter at high densities.
  • Metallization and superconductivity of hydrogen and hydrides.
  • Development of first-principles structural search methods.