Thermodynamically stable room-temperature superconductors in Li-Na hydrides under high pressures

Abstract

Room-temperature superconductivity has been a long-standing goal for scientific progress and human development. Thermodynamic stability is a prerequisite for material synthesis and application. Here, we perform a combination of high-throughput screening and structural search and uncover two thermodynamically stable room-temperature superconductors, Fd-3m-Li2NaH17 and Pm-3n-LiNa3H23, exhibiting extraordinary critical temperature of 340 K at 300 GPa and 310 K at 350 GPa, respectively. Li2NaH17 possesses the highest Tc among all the thermodynamically stable ternary hydrides hitherto found. The dominated H density of states at the Fermi level and the strong Fermi surface nesting are favorable for the emergence of room-temperature superconductivity. Their excellent superconducting properties help us understand the mechanism of room-temperature superconductivity and find new room-temperature superconductors. Interestingly, the structures of LiNa3H23 and Li2NaH17 equal to the identified type-I and II clathrate geometry. Our results provide a structural reference and theoretical guidance for later experimental structure determination and theoretical search for high temperature superconductors.

References in corpus (12)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Superconductive "sodalite"-like clathrate calcium hydride at high pressures
• Observation of the Wigner-Huntington Transition to Solid Metallic Hydrogen
• Superconducting hydrides under pressure
• Feasible route to high-temperature ambient-pressure hydride superconductivity
• 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
• Search for ambient superconductivity in the Lu-N-H system
• Superconductivity above 70 K observed in lutetium polyhydrides
• Novel Strongly Correlated Europium Superhydrides
• High-Pressure Synthesis of Seven Lanthanum Hydrides with a Significant Variability of Hydrogen Content
• Large negative magnetoresistance and pseudogap phase in superconducting A15-type La${}_4$H${}_{23}$

Cited by in corpus (2)

• Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping
• Composition-Based Machine Learning for Screening Superconducting Ternary Hydrides from a Curated Dataset