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.

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• Phonon-mediated superconductivity in transition-metal trioxides XO3 (X = Ru, Re, Os, Ir, Pt) under pressure