Electronic structure, phonons, and electron-phonon interaction inMo3Si

Abstract

The structural, elastic, electronic, dynamical, and superconducting properties of cubic A15 ${\text{Mo}}_{3}\text{Si}$ have been investigated in detail by employing an ab initio pseudopotential method and a linear-response scheme within a generalized gradient approximation. In agreement with previous theoretical and experimental studies, it has been found that the $\text{Mo}\text{ }4d$ states mainly contribute to the density of states very close to the Fermi level. The calculated phonon-dispersion relations for this material accord very well with the experimental data available along the principal symmetry directions. Our results show that the electron-phonon interaction in this material is much weaker than the corresponding interaction in other A15 materials, due the lower density of states at the Fermi level. The electron-phonon coupling parameter is found to be 0.453 and the superconducting critical temperature is estimated to be 1.27 K, in good agreement with the experimental value of 1.3 K.