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 Γ-K and Γ-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.

在介绍的工作中，从头开始具有六方ZrNiAl型层状晶体结构的ZrRuAs的结构，电子，弹性，机械，声子和电子-声子相互作用特性已经实现了伪电势计算。在费米能级附近，Ru 4d和Zr 4d态占主导，并主要有助于ZrRuAs的导电性能。对ZrRuAs的弹性和机械性能的关键评估表明，由于超强的金属键合，这种超导体是柔软的（可延展的）。在ZrRuAs的声子谱中，沿着Γ-K和Γ-MK对称方向的最低横向声分支和低频横向光学分支的声子异常已被观察到。我们的电子-声子相互作用计算表明，ZrRuAs是一种常规的声子介导的超导体，其电子-声子耦合参数为1.32。ZrRuAs的强电子-声子耦合参数使其超导转变温度为11.12 K，与其12 K的实验值非常吻合。