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Oba-Takahashi Lab
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A lab that uses computers to predict and discover materials that do not yet exist.
AboutAbout the lab
Discovering not-yet-existing materials with the power of computation.
The Oba-Takahashi Lab studies inorganic electronic and energy materials using computational materials science and materials informatics.
The lab uses computer simulation based on state-of-the-art first-principles calculations, together with machine learning on large-scale computational data.
Its goal is to understand materials from a broad perspective and to advance the design and exploration of next-generation materials.
The lab belongs to the Frontier Materials Research Institute of the Institute of Integrated Research and to the Department of Materials Science and Engineering in the School of Materials and Chemical Technology.
Key terms
- First-principles calculation
- Calculations that determine the properties of matter on a computer, starting only from the fundamental laws of quantum mechanics.
- Materials informatics
- A field that applies machine learning to large amounts of materials data to help with the design and search of materials.
- Lattice defect
- A disruption in the arrangement of atoms in a crystal, such as missing or displaced atoms or boundaries. Lattice defects affect the function of a material.
NewsLab news
Recruiting undergraduate and graduate students (School of Materials and Chemical Technology, Department of Materials Science and Engineering, Inorganic Materials field)
A master's student received the Excellent Poster Award from the Japan Institute of Metals and Materials
A master's student received the Best Student Award of the Inorganic Materials field
Professor Oba received the Prize for Science and Technology in the Commendation for Science and Technology by the Minister of Education, Culture, Sports, Science and Technology
ResearchResearch themes
First-principles calculations based on quantum mechanics have advanced to the point where they not only deepen understanding of known materials but can also predict, with high reliability, the existence and functions of entirely new materials. Building on this computational materials science, the lab explores materials with the aim of discovering unprecedented high-performance materials.
*Illustrative imageExploring materials with computation and data
Using first-principles calculations based on the fundamental principles of quantum mechanics, the lab studies semiconductor materials, energy materials, and dielectric materials for electronic devices and solar cells. It also pursues materials research through materials informatics, which integrates data science.
*Illustrative imageSearching for new substances and materials
By integrating computational science and data science, the lab accelerates the data-driven discovery of new substances and materials. To that end, it develops and applies methods for running large numbers of first-principles calculations and methods for screening candidates on the computer.
*Illustrative imageFaster, more accurate prediction of material properties
The lab develops first-principles calculation methods that predict quickly and with high accuracy a variety of basic physical properties of inorganic materials, as well as properties of surfaces, interfaces, and point defects.
*Illustrative imageLattice defects that create function
Many material functions arise not from perfect crystals but from lattice defects such as point defects, dislocations, and interfaces. The lab therefore works to clarify the relationship between the structure and electronic states of lattice defects and the functions of materials.
MembersFaculty
The members of the Oba-Takahashi Lab consist of faculty, researchers, administrative support staff, and doctoral, master's, and undergraduate students.As of 2026
- ProfessorFumiyasu ObaPublications ↗
- Associate ProfessorAkira TakahashiPublications ↗
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: “Suiren2 in KEK” Osumi Akari / CC BY-SA 4.0 (cropped)
- Exploring materials with computation and data: “Silicon solar cell (PERC) front and back” WhistlingBird / CC BY-SA 4.0 (cropped)
- Searching for new substances and materials: “Na8Si46 inorganic clathrate structure with coordination polyhedra” PickledSquid / CC BY-SA 4.0 (cropped)
- Faster, more accurate prediction of material properties: “Electronic density difference Cl Cu111” Cl Cu111 / CC BY-SA 3.0 (cropped)
- Lattice defects that create function: “Fluorite octahedrons” Amy M Lavine / CC BY-SA 4.0 (cropped)
- Related lab (松田研究室): “Au sputtering light” GcG(jawp) / Public domain (cropped)
- Related lab (安井研究室): “Ceramic fracture” Mtbusca / CC BY 4.0 (cropped)
- Related lab (保科研究室): “Ceramic capacitors mounted on a PCB” Giovanna 27 / CC BY 4.0 (cropped)
- Related lab (笹川研究室): “Superconductor-levitation” Pongkaew / CC0 (cropped)
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