Electronic structure, phonons, and electron-phonon interaction in Mo3Si

Abstract

The structural, elastic, electronic, dynamical, and superconducting properties of cubic A15 Mo3Si 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 Mo 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.