[14p-2H-1~15] 6.3 Oxide electronics

[14p-2H-8] First-principle calculation on the doping site and its relation to the metallic conductivity in H-doped SrFeO₂ system

〇Yuji Kurauchi¹, Hideyuki Kamisaka^1,2, Tsukasa Katayama¹, Akira Chikamatsu^1,2, Tetsuya Hasegawa^1,2,3 (1.Tokyo Univ., 2.JST-CREST, 3.KAST)

Keywords:first-principle calculation,oxyhydride

According to a recent experimental report, hydrogenation of SrFeO₂ causes insulator-to-metal transition. However its microscopic structure and the origin of carrier electron are still unknown. This compound has been synthesized only in thin-film forms via solid-state reaction, which makes the compound difficult to analyze experimentally. In this study, we report our theoretical investigation on H-doped SrFeO₂ combining DFT-based first-principle method and thermodynamic analysis.