We provide computational materials design of functional materials and demonstrate its validity by performing experiments. Particularly, we try to describe various physical phenomena related to the electronic excitation (such as finite temperature magnetism, entropy change due to the external field, electronic, thermal and spin transport phenomena) from first-principles. To realize this purpose, we develop quantum simulation methods by combining various theoretical methods. Those methods are applied to designing materials for effective energy conversion and conservation. For providing guidelines for effective search for ideal materials, we also apply statistical data analysis to simulation and experimental results.
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Associate Professor :
Kazunori Sato
Associate Professor :
Tomoyuki Terai
Associate Professor :
Hideki Momose
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- Development of first-principles quantum simulation method
- Computational materials design for efficient energy conversion and its demonstration, such as solar cell materials, light emitting materials, thermoelectric materials, magneto-caloric materials.
- Computational materials design for efficient energy conservation and its demonstration, such as spintronics materials, heat-resistant and high strength materials and superconductors.
- Computational modeling of material properties of multi-component alloys and its application for materials search.
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