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Theoretical Materials Science Lab
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A theoretical lab that determines the structure and electronic states of materials by first-principles calculations.
AboutAbout the lab
Calculating the electronic states of materials.
The Theoretical Materials Science Lab studies first-principles calculations, which determine the structure and electronic states of materials using only fundamental physical constants.
In particular, the lab works on developing calculation methods that incorporate relativistic effects, which are needed to calculate materials containing heavy elements.
The research topics also include the structure and electronic states of ferromagnetic thin films and actinide compounds.
The lab's website distributes RF-1.5, a first-principles calculation program.
Key terms
- First-principles calculation
- A calculation that quantitatively determines the structure and electronic states of materials, using only fundamental physical constants as experimental values
- Relativistic effects
- Effects arising from relativity that must be included when calculating materials containing heavy elements
- LCAO method
- A method that represents wave functions in a material as linear combinations of atomic wave functions (linear combination of atomic orbitals)
ResearchResearch themes
The lab develops methods for determining the structure and electronic states of materials by first-principles calculations. Its research topics also include the structure and electronic states of ferromagnetic thin films and actinide compounds.
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MembersFaculty
- Associate ProfessorShugo Suzuki
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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: “Siegenite crystal structure (Huang-Knop 1971) polyhedra model rotated 30c-30ab” Ra'ike (Wikipedia) / CC0 (cropped)
- Developing calculation methods that incorporate relativity: “Lead-2” Chemical Elements / CC BY 3.0 (cropped)
- Related lab (計算物性物理学): “Carbon nanotube zigzag povray” Arnero / Public domain (cropped)
- Related lab (有機半導体物性工学研究室): “Detail of polycrystalline silicon solar cell” Elvis untot. / CC BY-SA 3.0 (cropped)
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- Related lab (走査電子顕微鏡): “Scientist during work with Scanning Electron Microscope” Gabriela P. / CC BY 4.0 (cropped)
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