[20p-B204-1~13] 6.3 Oxide electronics

[20p-B204-7] Metal-insulator transition of Ti₂O₃ predicted by density functional theory

〇Kouhei Yoshimatsu¹, Naoto Hasegawa¹, Hiroshi Kumigashira¹ (1.IMRAM, Tohoku Univ.)

Keywords:Density functional theory, Ti2O3, Metal-insulator transition

Ti₂O₃ shows metal-insulator transition (MIT) at 450 K in bulk. In contrast, Ti₂O₃ films having a large c/a ratio show a low MIT temperature of 200 K. In this study, we calculated electronic structures of Ti₂O₃ based on density functional theory. Systematic calculation by varying structural and electron correlation parameters revealed that the MIT was governed by the c/a ratio in Ti₂O₃.