Functional Ceramics Materials Study Using First-principle Calculations

-Toward Materials Informatics for Material Design-

Abstract

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.