Superconducting and topological properties of compound Lu${}_4$H${}_7$N

Abstract

A recent experiment has reported a nitrogen-doped lutetium hydride acheving a remarkable Tc of 294 K at just 1 GPa, significantly reducing the required pressure for obtaining room temperature superconductivity. However, subsequent experimental and theoretical investigations have encountered difficulties in replicating these results, leaving the structure of this Lu-H-N compound shrouded in uncertainty. Here, we propose a stable structure for Lu${}_4$H${}_7$N employing first-principles calculations. Our calculations reveal that Lu${}_4$H${}_7$N has a Tc of 1.044 K, which can be substantially enhanced to 11.721 K at 150 GPa, due to the increasing electron-phonon coupling (EPC). Notably, we delve into the nontrivial Z2 band topology of Lu${}_4$H${}_7$N, featuring discernible surface states near the Fermi level, and we explore its spin Hall conductivity characteristics. Furthermore, we find that the electron doping can enhance the EPC strength and Tc of Lu${}_4$H${}_7$N, such as the Lu${}_4$H${}_7$O structure we predict simulating electron doping for Lu${}_4$H${}_7$N with an impressive Tc of 3.837 K. This work demonstrates the coexistence of superconducting and topological properties in a Lu-H-N system compound, which holds the promise of guiding the search for novel topological superconducting materials.