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首页> 外文期刊>Nature Communications >The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO 2 H
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The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO 2 H

机译:π阻断氢化物配体在SrVO 2 H中压力诱导的绝缘体-金属相变中的作用

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摘要

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.
机译:由于氢化物阴离子的独特特征,尤其是缺乏价p轨道,目前人们对过渡金属氢氧化物的关注很大。此功能将氢化物与所有其他阴离子区分开来,并在这种新型材料中产生了前所未有的性能。在这里,我们通过对阴离子有序的锶氢氧化钒钒SrVO2H的高压研究显示出H?它是可压缩的,并且压力驱动着Mott绝缘子过渡到〜50?GPa的金属。密度泛函理论表明,由于增强的Vdπ-Opπ-Vdπ重叠导致ab平面中色散增加,绝缘层中的带隙因压力而减小。值得注意的是,尽管c轴可压缩性更高,但沿c的分散受到正交Vdπ-H1s-Vdπ排列的限制,这表明氢化物阴离子充当π阻滞剂。因此,更广泛的羟基氧化物家族可以提供具有新颖电子特性的尺寸减小的结构。

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