Probing the physical and superconducting properties of hexagonal ZrRuAs: A first-principles calculation

Abstract

In the presented work, ab initio pseudopotential calculations have been realized on structural, electronic, elastic, mechanical, phonon and electron-phonon interaction properties for ZrRuAs with the hexagonal ZrNiAl-type layer crystal structure. In the vicinity of the Fermi level, Ru 4d and Zr 4d states dominate and mainly contribute to the conduction properties of ZrRuAs. A critical assessment of elastic and mechanical properties for ZrRuAs reveals that, this superconductor is soft (ductile) due to remarkable metallic bonding. Phonon anomalies have been observed in the phonon spectrum of ZrRuAs for the lowest transverse acoustic branch and low-frequency transverse optical branches along the Gamma-K and Gamma-M-K symmetry directions. Our electron-phonon interaction calculations indicated that ZrRuAs is a conventional phonon-mediated superconductor with strong electron-phonon coupling parameter of 1.32. The strong electron-phonon coupling parameter of ZrRuAs produces its superconducting transition temperature to be 11.12 K which accords nicely with its experimental values of 12 K.