Dirac surface states, multiorbital dimerization and superconductivity in Nb- and Ta-based A15 compounds

Abstract

Using first-principle calculations, we investigate the electronic, topological and superconducting properties of Nb$_3$X (X = Ge, Sn, Sb) and Ta$_3$Y (Y = As, Sb, Bi) A15 compounds. We demonstrate that these compounds host Dirac surface states which are related to a nontrivial Z$_2$ topological value. The spin-orbit coupling (SOC) splits the eightfold degenerate R point close to the Fermi level enhancing the amplitude of the spin Hall conductance. Indeed, despite the moderate spin-orbit of the Nb-compounds, a large spin Hall effect is also obtained in Nb$_3$Ge and Nb$_3$Sn compounds. We show that the Coulomb interaction opens the gap at the R point thus making more evident the occurrence of Dirac surface states. We then investigate the superconducting properties by determining the strength of the electron-phonon BCS coupling. The evolution of the critical temperature is tracked down to the 2D limit indicating a reduction of the transition temperature which mainly arises from the suppression of the density of states at the Fermi level. Finally, we propose a minimal tight-binding model based on three coupled Su-Schrieffer-Heeger chains with t$_{2g}$ Ta- and Nb-orbitals reproducing the spin-orbit splittings at the R point among the $\pi$-bond bands in this class of compounds. We separate the kinetic parameters in $\pi$ and $\delta$-bonds, in intradimer and interdimer hoppings and discuss their relevance for the topological electronic structure. We point out that Nb$_3$Ge might represent a Z$_2$ topological metal with the highest superconducting temperature ever recorded.