Multiband superconductivity in the kagome-lattice superconductor Re2Zr

Abstract

We present a first-principles investigation of the electronic structure, lattice dynamics, electron-phonon coupling, and superconducting properties of the hexagonal kagome-lattice compound Re${}_2$Zr, in which time-reversal symmetry breaking and unconventional pairing have recently been proposed. We examine whether superconductivity in Re${}_2$Zr can be explained within a conventional phonon-mediated framework by performing fully ab initio calculations within the density functional theory for superconductors. The electronic structure is characterized by a mixture of seven two- and three-dimensional Fermi surface sheets, giving rise to multiband superconductivity with many overlapping superconducting gaps. A spin-orbit-induced van Hove singularity is identified in the density of states near $E_F$. The electron-phonon interaction is moderately strong, with a coupling constant $\lambda \simeq 0.88$. Superconducting gap calculations reveal significant anisotropy and a broad distribution of gap values across different Fermi surface sheets. Spin fluctuations introduce additional depairing effects and reduce the critical temperature from 7.7 K to 6.4 K, in excellent agreement with the experimental value of 6.65 K. Taken together, our results show that the superconducting energy scale in Re${}_2$Zr can be quantitatively reproduced within a conventional phonon-mediated framework, while the resulting state exhibits pronounced multiband and anisotropic gap structure. The origin of the experimentally suggested time-reversal symmetry breaking, however, remains an open question.

13 pages, 11 figures + Supplemental Material. Accepted in Physical Review B