Hydrogen "penta-graphene-like" structure stabilized by hafnium: a high-temperature conventional superconductor

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 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.

References in corpus (27)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• CALYPSO: a method for crystal structure prediction
• Crystal Structure Prediction via Particle Swarm Optimization
• Conventional superconductivity at 203 K at high pressures
• Superconductivity at 250 K in lanthanum hydride under high pressures
• Evidence for superconductivity above 260 K in lanthanum superhydride at megabar pressures
• Ab initio Random Structure Searching
• Superconductive "sodalite"-like clathrate calcium hydride at high pressures
• High-pressure phases of silane
• Crystal Structure of 200 K-Superconducting Phase of Sulfur Hydride System
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• Superconductivity at 161 K in Thorium Hydride $Th{H}_{10}$: Synthesis and Properties
• Zero-Temperature Structures of Atomic Metallic Hydrogen
• Density functional theory study of phase IV of solid hydrogen
• Tellurium Hydrides at High Pressures: High-temperature Superconductors
• High Pressure and Road to Room Temperature Superconductivity
• High-Temperature Superconductivity in Th-H System at Pressure Conditions
• Metallization of Magnesium Polyhydrides Under Pressure
• Actinium hydrides $Ac{H}_{10}$, $Ac{H}_{12}$, $Ac{H}_{16}$ as high-temperature conventional superconductors
• Superconductivity of $La{H}_{10}$ and $La{H}_{16}$ polyhydrides
• Anharmonic effects in atomic hydrogen: superconductivity and lattice dynamical stability
• Crystal structure prediction using ab initio evolutionary techniques: principles and applications
• Direct Meissner Effect Observation of Superconductivity in Compressed H2S
• Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
• Superconductivity up to 243 K in yttrium hydrides under high pressure

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• First-principles study on the superconductivity of N-doped fcc-LuH3
• Prediction of high-Tc superconductivity in ternary actinium beryllium hydrides at low pressure
• On parent structures of near-ambient nitrogen-doped lutetium hydride superconductor
• Materials under high pressure: A chemical perspective
• Machine-learning approach for discovery of conventional superconductors
• Superconductivity in graphite-diamond hybrid
• Prediction of Room-Temperature Superconductivity in Quasi-atomic H2-Type Hydrides at High Pressure
• Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
• Hole-Doping Effect on Superconductivity in Compressed CeH${}_9$ at High Pressure
• Superconducting LaP2H2 with graphenelike phosphorus layers
• A-15 type superconducting hydride $L{a}_4{H}_{23}$: Nanograined structure with low strain, strong electron-phonon interaction, and moderate level of nonadiabaticity
• Enhanced superconductivity in C-S-H compounds at high pressure
• Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening
• Superconductive Sodalite-like Clathrate Hydrides MXH${}_{12}$ with Critical Temperatures of near 300 K under Pressures
• Superconductivity in SrB3C3 clathrate
• Neutron scattering studies of complex lattice dynamics in energy materials
• Crystal Chemistry at High Pressure
• Dynamical Approach to Realize Room-Temperature Superconductivity in LaH${}_{10}$