Elucidating the underlying mechanism of relatively high T c value of the orthorhombic MoRuP: a first-principles study

Abstract

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.