Hydrogen Pentagraphenelike Structure Stabilized by Hafnium: A High-Temperature Conventional Superconductor

Xie, Hui and Yao, Yansun and Feng, Xiaolei and Duan, Defang and Song, Hao and Zhang, Zihan and Jiang, Shuqing and Redfern, Simon A. T. and Kresin, Vladimir Z. and Pickard, Chris J. and Cui, Tian (2020) Hydrogen Pentagraphenelike Structure Stabilized by Hafnium: A High-Temperature Conventional Superconductor. Physical Review Letters, 125 (21). ISSN 0031-9007 ESSN: 1079-7114 DOI https://doi.org/10.1103/PhysRevLett.125.217001

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The recent discovery of H3S and LaH10 superconductors with record high superconducting transition temperatures Tc at high pressure has fueled the search for room-temperature superconductivity in the compressed superhydrides. Here we introduce a new class of high Tc hydrides with a novel structure and unusual properties. We predict the existence of an unprecedented hexagonal HfH10, with remarkably high value of Tc (around 213–234 K) at 250 GPa. As concerns the novel structure, the H ions in HfH10 are arranged in clusters to form a planar “pentagraphenelike” sublattice. The layered arrangement of these planar units is entirely different from the covalent sixfold cubic structure in H3S and clathratelike structure in LaH10. The Hf atom acts as a precompressor and electron donor to the hydrogen sublattice. This pentagraphenelike H10 structure is also found in ZrH10, ScH10, and uH10 at high pressure, each material showing a high Tc ranging from 134 to 220 K. Our study of dense superhydrides with pentagraphenelike layered structures opens the door to the exploration of a new class of high Tc superconductors.

Item Type: Article
Uncontrolled Keywords: 2020AREO; IA77
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
08 - Green Open Access
12 - PhD
Journal or Publication Title: Physical Review Letters
Volume: 125
Identification Number: https://doi.org/10.1103/PhysRevLett.125.217001
Depositing User: Sarah Humbert
Date Deposited: 07 Feb 2021 16:12
Last Modified: 07 Feb 2021 16:12
URI: http://eprints.esc.cam.ac.uk/id/eprint/6000

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