[19p-C310-1~7] Development of novel functional materials based on mixed-anion compounds

[19p-C310-3] Investigation of coordination environment in mixed anion compounds by first-principles calculations

〇Akihid Kuwabara^1,3, Kazuki Shitara^2,3 (1.JFCC, 2.Univ. Osaka, 3.NIMS)

Keywords:first principles calculation, mixed anion compound, oxyhydride

Coordination environment of mixed anion compounds is different from simple oxides and nitrides because of the size mismatch among anions involved in crystal lattices. In this study, we will report theoretical investigation regarding stable atomic configurations and characteristic chemical bonding in oxyhydrides such as BaVO_3-xH_x and Ba₂ScHO₃ by systematic series of first-principles calculations.