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 predict the existence of an unprecedented hexagonal HfH10, with an extraordinarily high Tc of around 213-234 K at 250 GPa. In HfH10, the H atoms are arranged in clusters to form a planar "penta-graphene-like" sublattice, in contrast to the covalent sixfold cubic structure in H3S and clathrate-like structure in LaH10. The Hf atom acts as a "precompressor" and electron donor to the hydrogen sublattice. This "penta-graphene-like" H10 structure is also found in ZrH10, ScH10 and LuH10 at high pressure, each material showing a high Tc ranging from 134 to 220 kelvin. Our study of dense superhydrides with "penta-graphene-like" layered structures opens the door to the exploration and exploitation of a new class of high Tc superconductors.
@article{arxiv.2001.04076,
title = {Hydrogen "penta-graphene-like" structure stabilized by hafnium: a high-temperature conventional superconductor},
author = {Hui Xie and Yansun Yao and Xiaolei Feng and Defang Duan and Hao Song and Zihan Zhang and Shuqing Jiang and Simon A. T. Redfern and Vladimir Z. Kresin and Chris J. Pickard and Tian Cui},
journal= {arXiv preprint arXiv:2001.04076},
year = {2020}
}