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Title: Hydrogen pentagraphenelike structure stabilized by hafnium : a high-temperature conventional superconductor
Authors: Xie, Hui
Yao, Yansun
Feng, Xiaolei
Duan, Defang
Song, Hao
Zhang, Zihan
Jiang, Shuqing
Redfern, Simon Anthony Turner
Kresin, Vladimir Z.
Pickard, Chris J.
Cui, Tian
Keywords: Science::General
Issue Date: 2020
Source: Xie, H., Yao, Y., Feng, X., Duan, D., Song, H., Zhang, Z., . . . Cui, T. (2020). Hydrogen pentagraphenelike structure stabilized by hafnium : a high-temperature conventional superconductor. Physical Review Letters, 125(21), 217001-. doi:10.1103/PhysRevLett.125.217001
Journal: Physical Review Letters
Abstract: The recent discovery of H_{3}S and LaH_{10} superconductors with record high superconducting transition temperatures T_{c} at high pressure has fueled the search for room-temperature superconductivity in the compressed superhydrides. Here we introduce a new class of high T_{c} hydrides with a novel structure and unusual properties. We predict the existence of an unprecedented hexagonal HfH_{10}, with remarkably high value of T_{c} (around 213-234 K) at 250 GPa. As concerns the novel structure, the H ions in HfH_{10} 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 H_{3}S and clathratelike structure in LaH_{10}. The Hf atom acts as a precompressor and electron donor to the hydrogen sublattice. This pentagraphenelike H_{10} structure is also found in ZrH_{10}, ScH_{10}, and LuH_{10} at high pressure, each material showing a high T_{c} 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 T_{c} superconductors.
ISSN: 0031-9007
DOI: 10.1103/PhysRevLett.125.217001
Rights: © 2020 American Physical Society. All rights reserved. This paper was published in Physical Review Letters and is made available with permission of American Physical Society.
Fulltext Permission: open
Fulltext Availability: With Fulltext
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