The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO2 H

Nature Communications
Takafumi YamamotoM A Hayward

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.

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Citations

Mar 10, 2018·Angewandte Chemie·Lun JinMichael A Hayward
Feb 24, 2018·Nature Communications·Hiroshi KageyamaKenneth R Poeppelmeier
Apr 6, 2019·Chemical Communications : Chem Comm·Lun Jin, Michael A Hayward
Nov 27, 2019·Angewandte Chemie·Lun Jin, Michael A Hayward
May 10, 2020·Physical Review Letters·Liang SiKarsten Held
May 27, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Yumi TsuchiyaHiroshi Kageyama
Jul 27, 2021·Inorganic Chemistry·Kentaro HigashiHiroshi Kageyama
Jul 7, 2021·Journal of the American Chemical Society·Susumu FujiiHiroshi Kageyama
Aug 22, 2018·Journal of the American Chemical Society·Hiroki YamashitaHiroshi Kageyama
May 18, 2019·Journal of the American Chemical Society·Thibault BrouxHiroshi Kageyama
Jan 18, 2022·Inorganic Chemistry·Takeshi YajimaZenji Hiroi

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