Because the development of structural and functional materials requires a variety of properties depending on the application, it is no exaggeration to say that the success or failure of such development depends on the efficient use of computational science. We are researching methods for the search for new materials and the control of material structure by making full use of “first-principles calculations,” which reveal the electronic state inside materials, and “phase diagrams,” also known as maps of materials. Furthermore, by analyzing the structure of materials created based on guidelines obtained through calculations at multiple scales, we are challenging ourselves to design materials using a dual approach of computation and experiment. Specifically, we are applying this approach to solar cells, thermoelectric materials, secondary batteries, and other applications, and developing next-generation structural and functional materials from the perspectives of condensed matter physics and material structure science.
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The Main Research Topics
Development of new materials search methods using first-principles calculations and calculated phase diagrams
Development of methods for controlling material structure using thermodynamic data
Crystal structure analysis using quantum beams (X-rays, neutron beams, electron beams)
Multi-scale and multi-dimensional structural analysis using various microscopic methods