High-temperature superconductivity in layered nitrides β-LixMNCl (M = Ti, Zr, Hf): Insights from density functional theory for superconductors

We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides beta-LixMNCl (M = Ti, Zr, and Hf). The current version of SCDFT is based on the Migdal-Eliashberg theory and has been shown to reproduce accurately experimental superconducting-transition temperatures T-c of a wide range of phonon-mediated superconductors. In the present case, however, our calculated T-c <= 4.3 K (M = Zr) and <= 10.5 K (M = Hf) are found to be less than half of the experimental T-c. In addition, T-c obtained in the present calculation increases with increasing doping concentration x, opposite to that observed in the experiment. Our results indicate that we need to consider some factors missing in the current SCDFT based on the Migdal-Eliashberg theory.