ABSTRACT

In this paper, the structural, electronic, elastic, mechanical, phonon and electron-phonon interaction properties of orthorhombic MoRuP have been analysed by using the generalised gradient approximation of the density functional theory and the plane-wave pseudopotential method. An examination of elastic constants and elastic moduli indicates that the orthorhombic MoRuP is mechanical stable and ductile. A critical assessment of electronic structure and electronic density of states implies that the electronic states in the vicinity of the Fermi level are mostly composed of the 4d states of the molybdenum atoms in MoRuP. A comparison of Eliashberg spectral function with electronic and phonon density of states reveals that the mechanism behind the superconductivity for the orthorhombic MoRuP is the coupling of Mo 4d electrons with Mo-related lattice vibrations. The integration of Eliashberg spectral function gives the electron-phonon coupling parameter of MoRuP to be 0.98, implying that the orthorhombic MoRuP belongs to the conventional BCS-type superconductors with strong coupling. Finally, the value of superconducting transition temperature for MoRuP amounts to 16.5 K, harmonising with the experimental value of 15.5 K.

摘要

本文利用密度泛函理论的广义梯度近似和平面波赝势方法分析了正交MoRuP的结构、电子、弹性、力学、声子和电子-声子相互作用特性。弹性常数和弹性模量的检查表明正交 MoRuP 具有机械稳定性和延展性。对电子结构和电子态密度的关键评估意味着费米能级附近的电子态主要由 MoRuP 中钼原子的 4d 态组成。Eliashberg 谱函数与电子和声子态密度的比较表明，正交 MoRuP 超导性背后的机制是 Mo 4d 电子与 Mo 相关晶格振动的耦合。Eliashberg 谱函数的积分得到 MoRuP 的电子-声子耦合参数为 0.98，这意味着正交 MoRuP 属于具有强耦合的常规 BCS 型超导体。最后，MoRuP 的超导转变温度值为 16.5 K，与 15.5 K 的实验值一致。