A first-principles investigation of the origin of superconductivity in TlBi$_2$

Abstract: The intermetallic compound TlBi$2$ crystallizes in the MgB$_2$ structure and becomes superconducting below 6.2 K. Considering that both Tl and Bi have heavy atomic masses, it is puzzling why TlBi$_2$ is a conventional phonon-mediated superconductor. We have performed comprehensive first-principles calculations of the electronic structures, the phonon dispersions and the electron-phonon couplings for TlBi$_2$. The $6p$ orbitals of bismuth dominate over the states near the Fermi level, forming strong intra-layer $p{x/y}$ and inter-layer $p_z$ $\sigma$ bonds which is known to have strong electron-phonon coupling. In addition, the large spin-orbit coupling interaction in TlBi$_2$ increases its electron-phonon coupling constant significantly. As a result, TlBi$_2$, with a logarithmic phonon frequency average one tenth that of MgB$_2$, is a phonon-mediated superconductor.