The Institute of Scientific and Industrial Research, Osaka University

ISIR OSAKA UNIVERSITY

Nanoscience and Nanotechnology Center

Department of Theoretical Nanotechnology

Staff

T.OGUCHI
  • Prof.
    T.OGUCHI
K.SHIRAI
  • Assoc. Prof.
    K.SHIRAI
K.YAMAUCHI
  • Assis. Prof.
    K.YAMAUCHI
H.MOMIDA
  • Assis. Prof.
    H.MOMIDA

Content of research

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.

Current Research Programs

  • 1. Novel electronic properties associated with broken symmetry
    2. Materials design based on the prediction of phase stability
    3. Multiferroic and topological properties
    4. Development of first-principles methods and matereials informatics

Figure / Graph

Aサイト秩序型ペロフスカイトCaCu3Ge4O12とCaCu3Ti4O12のa)結晶構造とb)非占有軌道に対応する部分電荷密度分布図(スピン分極密度を色で表す)。CaCu3Ti4O12の反強磁性秩序はTiサイトの非占有軌道を経由する超交換相互作用によるものであることが第一原理計算によって明らかにされた。

VIDEO INTRODUCTION