The 83rd JSAP Autumn Meeting 2022

Presentation information

Oral presentation

6 Thin Films and Surfaces » 6.3 Oxide electronics

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

Tue. Sep 20, 2022 1:30 PM - 5:00 PM B204 (B204)

Teruo Kanki(Osaka Univ.)

3:15 PM - 3:30 PM

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

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.