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Computational Materials Design Lab
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The lab designs functional materials using first-principles calculations and also carries out experimental validation.
AboutAbout the lab
Toward next-generation functional materials
The Computational Materials Design Lab designs functional materials using first-principles calculations and carries out experimental validation of those designs.
The lab develops quantum simulation methods that describe finite-temperature magnetism involving electronic excited states, as well as electrical, thermal, and spin transport phenomena.
Using these methods, the lab designs high-efficiency energy conversion materials and energy-saving materials.
By applying statistical learning to simulation and experimental results, the lab provides guidelines for materials exploration.
Key terms
- First-principles calculations
- A method for predicting the properties of materials by calculation, starting from the fundamental laws governing the atoms and electrons that make up matter
- Thermoelectric materials
- Materials that can convert between heat and electricity
- Spintronics
- Electronic technology that uses not only the electrical properties of electrons but also their spin, which underlies magnetism
- Multicomponent alloys
- Alloys made by mixing several elements
ResearchResearch themes
This lab designs functional materials using first-principles calculations and carries out experimental validation. It develops quantum simulation methods that describe physical phenomena involving electronic excited states, and uses them to design materials for energy conversion and energy saving.
*Illustrative imageDevelopment of first-principles quantum simulation methods
The lab builds methods that combine various theoretical approaches to describe finite-temperature magnetism involving electronic excited states, entropy changes induced by external fields, and electrical, thermal, and spin transport phenomena.
*Illustrative imageDesign of energy conversion materials
Using the methods it has developed, the lab designs high-efficiency energy conversion materials, such as solar cell, light-emitting, thermoelectric, and magnetic refrigeration materials, and carries out experimental validation.
*Illustrative imageDesign of energy-saving materials
Using the methods it has developed, the lab designs energy-saving materials, such as spintronics materials, high heat-resistant and high-strength materials, and superconducting materials, and carries out experimental validation.
*Illustrative imageProperty prediction models for multicomponent alloys
The lab builds models that predict the physical properties of multicomponent alloys and works on applying them to materials exploration.
MembersFaculty
The members of the Computational Materials Design Lab consist of faculty members, a Visiting Associate Professor, JSPS Research Fellows (Japan Society for the Promotion of Science), doctoral, master's, and undergraduate students, administrative assistants, and Project Professors and administrative assistants of the Nippon Steel Fundamental Materials Collaborative Research Institute (joint research chair).As of 2026
- Associate ProfessorKazunori Sato
- Associate Professor (Concurrent)Tomoyuki Terai
- Professor (Concurrent)Hideki Momose
VoicesStudent voices
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “Mcbirneyite crystal structure (Coing-Boyat 1982) polyhedra model free axis” Ra'ike (Wikipedia) / CC0 (cropped)
- Development of first-principles quantum simulation methods: “Oak Ridge - Kraken (Cray XT5)” Daderot / Public domain (cropped)
- Design of energy conversion materials: “Rooftop Solar Panels 3KW” Dr. Chinchu C. / CC BY 4.0 (cropped)
- Design of energy-saving materials: “Superconductor” Edosz2010 / CC BY 4.0 (cropped)
- Property prediction models for multicomponent alloys: “Alloy and metal samples - Beryllium-Copper, Inconel, Steel, Titanium, Aluminum, Magnesium” Bill Abbott / CC BY-SA 2.0 (cropped)
- Related lab (Materials Morphology Control Lab): “ECSC Financial report 1995 Dillinger Hütte Quarto plate rolling mill” European Coal and Steel Community / CC BY-SA 4.0 (cropped)
- Related lab (Quantum Functional Materials Design Lab): “ORNL Electron Microscope ( )” ENERGY.GOV / Public domain (cropped)
- Related lab (System Design Lab): “Electromagnetic Levitation” HeavyMetalChicken / CC0 (cropped)
- Related lab (Processing Physics Lab): “Cnc plasma cutting” Devaes at English Wikipedia / (Original text: Devaes (talk)) / CC BY-SA 3.0 (cropped)
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