Prediction of Room-Temperature Superconductivity in Quasi-atomic H2-Type Hydrides at High Pressure

Abstract

Achieving superconductivity at room temperature (RT) is a holy grail in physics. Recent discoveries on high-Tc superconductivity in binary hydrides H3S and LaH10 at high pressure have directed the search for RT superconductors to compress hydrides with conventional electron-phonon mechanisms. Here, we predict an exceptional family of superhydrides under high pressures, MH12 (M = Mg, Sc, Zr, Hf, Lu), all exhibiting RT superconductivity with calculated Tcs ranging from 313 to 398 K. In contrast to H3S and LaH10, the hydrogen sublattice in MH12 is arranged as quasi-atomic H2 units. This unique configuration is closely associated with high Tc, attributed to the high electronic density of states derived from H2 antibonding states at the Fermi level and the strong electron-phonon coupling related to the bending vibration of H2 and H-M-H. Notably, MgH12 and ScH12 remain dynamically stable even at pressure below 100 GPa. Our findings offer crucial insights into achieving RT superconductivity and pave the way for innovative directions in experimental research.

References in corpus (30)

• 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
• Synthesis of clathrate cerium superhydride CeH9 below 100 GPa with atomic hydrogen sublattice
• Crystal Structure of 200 K-Superconducting Phase of Sulfur Hydride System
• A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials
• Anomalous high-temperature superconductivity in YH${}_6$
• Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
• Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride
• Pressure-induced decomposition of solid hydrogen sulfide
• Quantum Hydrogen-Bond Symmetrization and High-Temperature Superconductivity in Hydrogen Sulfide
• Superconductivity at 161 K in Thorium Hydride $Th{H}_{10}$: Synthesis and Properties
• Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys
• Superconductivity at 253 K in lanthanum-yttrium ternary hydrides
• Superconductivity above 200 K Observed in Superhydrides of Calcium
• High-Temperature Superconductivity in Cerium Superhydrides
• High-Temperature Superconductivity in Atomic Metallic Hydrogen
• On Distribution of Superconductivity in Metal Hydrides
• Density functional theory study of phase IV of solid hydrogen
• Tellurium Hydrides at High Pressures: High-temperature Superconductors
• Hydrogen "penta-graphene-like" structure stabilized by hafnium: a high-temperature conventional superconductor
• Metallization of Magnesium Polyhydrides Under Pressure
• Enhancement of the superconducting critical temperature realized in the La-Ce-H system at moderate pressures
• Efficient route to achieve superconductivity improvement via substitutional La-Ce alloy superhydride at high pressure
• High-Pressure Synthesis of Barium Superhydrides: Pseudocubic BaH12
• High-throughput discovery of high-temperature conventional superconductors
• Superconductivity in Zirconium Polyhydrides with Tc above 70 K
• Sr-Doped Molecular Hydrogen: Synthesis and Properties of SrH${}_{22}$
• Prediction of Room-Temperature Superconductivity in Quasi-atomic H2-Type Hydrides at High Pressure

Cited by in corpus (7)

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• Stability and Superconductivity of Ternary Polyhydrides
• Transmission of radio-frequency waves and nuclear magnetic resonance in lanthanum superhydrides
• Einstein and Debye temperatures, electron-phonon coupling constant and a probable mechanism for ambient-pressure room-temperature superconductivity in intercalated graphite
• Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping