The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO2H

Takafumi Yamamoto, Dihao Zeng, Takateru Kawakami, Vaida Arcisauskaite, Kanami Yata, Midori Amano Patino, Nana Izumo, John E. McGrady (), Hiroshi Kageyama () and Michael A. Hayward ()
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Takafumi Yamamoto: Kyoto University
Dihao Zeng: University of Oxford
Takateru Kawakami: Nihon University
Vaida Arcisauskaite: University of Oxford
Kanami Yata: Nihon University
Midori Amano Patino: University of Oxford
Nana Izumo: Kyoto University
John E. McGrady: University of Oxford
Hiroshi Kageyama: Kyoto University
Michael A. Hayward: University of Oxford

Nature Communications, 2017, vol. 8, issue 1, 1-7

Abstract: Abstract 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.

Date: 2017
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DOI: 10.1038/s41467-017-01301-0

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