The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO2H
| Autor: | Kanami Yata, Dihao Zeng, John E. McGrady, Takafumi Yamamoto, Takateru Kawakami, Midori Amano Patino, Hiroshi Kageyama, Vaida Arcisauskaite, Nana Izumo, Michael A. Hayward |
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| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Solid-state chemistry
Phase transition Materials science Electronic properties and materials Band gap Science General Physics and Astronomy 02 engineering and technology 010402 general chemistry 01 natural sciences General Biochemistry Genetics and Molecular Biology Transition metal lcsh:Science Multidisciplinary Valence (chemistry) Hydride Mott insulator digestive oral and skin physiology General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences 3. Good health Chemical physics Atomistic models Density functional theory lcsh:Q 0210 nano-technology |
| Zdroj: | Nature Communications, Vol 8, Iss 1, Pp 1-7 (2017) |
| Popis: | Transition-metal oxyhydrides are of considerable current interest due to the unique features of the hydride anion, most notably the absence of valence p orbitals. This feature distinguishes hydrides from all other anions, and gives rise to unprecedented properties in this new class of materials. Here we show via a high-pressure study of anion-ordered strontium vanadium oxyhydride SrVO2H that H− is extraordinarily compressible, and that pressure drives a transition from a Mott insulator to a metal at ~ 50 GPa. Density functional theory suggests that the band gap in the insulating state is reduced by pressure as a result of increased dispersion in the ab-plane due to enhanced Vdπ-Opπ-Vdπ overlap. Remarkably, dispersion along c is limited by the orthogonal Vdπ-H1s-Vdπ arrangement despite the greater c-axis compressibility, suggesting that the hydride anions act as π-blockers. The wider family of oxyhydrides may therefore give access to dimensionally reduced structures with novel electronic properties. 負電荷をもつ水素の新たな性質を発見 --圧縮しやすく、金属原子間の相互作用をブロック--. 京都大学プレスリリース. 2017-11-01. |
| Databáze: | OpenAIRE |
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