Investigation of superconductivity of A15 type cubic Nb3Os material by using density functional theory

Abstract

In this study, the structural, elastic, electronic, phonon and electron-phonon interaction properties of A15 type cubic Nb3Os compound were investigated by density functional theory. The lattice constant of this compound was obtained in agreement with experiments, and the investigation of elastic properties revealed its ductile nature. From electronic calculations for Nb3Os, the density of states at Fermi level (N(EF)) was found to be 5.31 states/eV with the largest contribution of Nb 4d orbitals. According to the results obtained from phonon calculations, Nb3Os was found to be dynamically stable in the cubic A15 structure and phonon modes were largely formed by the vibrations of Nb atoms. Using the electronic and phonon properties, we determined the Eliashberg spectral function, which illustrates the electron-phonon interaction. The electron-phonon interaction parameter and average phonon frequency values for Nb3Os were found to be 0.41 and 222.97 K, respectively. The calculated superconducting transition temperature of 1.05 K is in excellent agreement with the experimental value of 1.02 K.