Content of research
The mission of our laboratory is theoretical prediction of novel properties of materials by first-principles calculations. By exploring the electronic structure and microscopic mechanisms, the guidelines for design of materials with suitable properties are constructed. The development of fundamental theory and calculation methods is also one of the missions.
Current Research Programs
- 1. Novel electronic properties associated with broken symmetry
- 2. Materials design based on the prediction of phase stability
- 3. Multiferroic and topological properties
- 4. Development of first-principles methods and matereials informatics
Figure / Graph
a) Crystal structure and b) partial charge density (and the spin polarization indicated by the color) corresponding to the unoccupied states in A-site-ordered perovskite CaCu3Ge4O12 and CaCu3Ti4O12, It is found by ab initio calculations that the antiferromagnetic order in CaCu3Ti4O12 is due to the super-exchange interaction via the unoccupied Ti state.