Pronounced Enhancement of Superconductivity in ZrN via Strain Engineering.

Zirconium nitride (ZrN) exhibits excellent mechanical and electronic properties and hosts a superconducting transition temperature (Tc) of 10.0 K that is on the high end among transition-metal nitrides. Here, we report on a first-principles study of tuning superconductivity of ZrN via strain engineering under extensive tensile and shear deformation modes. Our results reveal strikingly effective strain-induced enhancement of Tc up to 17.1 K, which is achieved under tensile strains along the high-symmetry crystallographic [001] deformation path. A systematic analysis of the calculated results indicates that such pronounced strain modulation of superconductivity stems from simultaneous increase of electronic density of states and softening of lattice vibration in the strain-deformed ZrN crystal. The present findings show that strain engineering offers an effective tool for optimizing superconductivity in transition-metal compounds, opening a fresh avenue for improving a major functionality of this class of materials that may find applications in advanced devices.