[20p-H111-1~9] Frontiers of new functional oxides -more oxide, beyond oxide-

[20p-H111-9] Predictions of the Properties of Semiconductors and Materials Exploration: An Approach Based on Cutting-Edge Computational Science

〇Fumiyasu Oba^1,2 (1.Tokyo Tech, 2.NIMS)

Keywords:first-principles calculations,lattice defects

It is important to assess not only fundamental properties but also defect properties accurately in materials screening. In this talk, I report our computational approach to such material properties and its applications to the exploration of new semiconductors and the predictions of complex point defect structures.