[22p-D214-1~15] 9.5 New functional materials and new phenomena

[22p-D214-10] Electronic Correlation Strength of Inorganic Electrides from First Principles

Shu Kanno¹, 〇Tomofumi Tada^1,2, Kazuma Nakamura³, Hideo Hosono¹ (1.Tokyo Tech., 2.Kyushu Univ., 3.Kyushu Tech.)

Keywords:electride, electronic correlation, first principles

We analyzed the electronic correlation strength of 0D, 1D, 2D, and 3D electrides by using first-principles calculations, and found that the values of the electronic correlation strength are in the order of 0D >> 1D > 2D ~ 3D systems, for example, the values of Na-electro-sodalite (0D), Sr₅P₃ (1D), Ca₂N (2D), and LaH₂ (3D) are 39.7, 5.7, 2.7, and 2.5, respectively. The electronic correlation strength of all the 0D systems and some of the 1D systems (e.g., 11.1 in Ba₅As₃) exceed 10, a measure for exiotic physical properties. We also found the electron correlation depends on the cation species of the wall cations surrounding the anionic electrons. For example, in the 1D system, the electron correlation becomes large in the order of Ba²⁺, Sr²⁺, and Ca²⁺ as the cationic walls, and the strength exceeds 10 for Ba₅As₃. From these results, it is expected that electrides will be new research targets of strongly correlated electron systems.