機能性セラミックス材料研究への第一原理計算の活用

～マテリアルズインフォマティクスの実用材料への適用を目指して～

抄録

In authors group, functional ceramics materials e.g., Li ion battery materials (domain atomic structure and its influence on battery properties), ferroelectric materials (ferroelectricity in wurtzite crystal structure) were studied using modern first-principle calculations. In this paper, our recent studies were explained. The possibilities and challenges of next generation materials informatics were also discussed.