Superconductivity at ambient pressure in hole-doped LuH$_3$

TL;DR

This study uses first-principles calculations to show that hole doping can stabilize LuH$_3$ at ambient pressure and induce superconductivity with a transition temperature up to 54 K, offering a potential pathway for ambient-pressure superconductivity.

Contribution

It demonstrates that hole doping can stabilize LuH$_3$ at ambient pressure and enhance its superconducting transition temperature, a novel approach for this material.

Findings

Hole doping stabilizes LuH$_3$ at ambient pressure.

Superconducting transition temperature can reach up to 54 K.

Electron doping does not stabilize LuH$_3$.

Abstract

Very recently, a report on possible room-temperature superconductivity in N-doped lutetium hydrides near 1 GPa pressure has drawn lots of attentions. To date, the superconductivity is not confirmed under relatively low pressure in subsequent studies. Based on the density functional theory first-principles calculations, we extensively investigate the influence of charge doping on the stability and superconductivity of LuH$_3$ at ambient pressure. Although electron doping can not stabilize LuH$_3$, we find that the room-pressure stability of LuH$_3$ can be achieved by doping holes with concentrations in between 0.15-0.30 holes/cell. Moreover, our calculations reveal a positive dependence of superconducting transition temperature on the number of doped holes, with the highest value close to 54 K. These findings suggest that realizing superconductivity in hole-doped LuH$_3$ at ambient pressure is not impossible, although the transition temperature is still far away from the room temperature.