The effect of martensitic phase transition from cubic to tetragonal on the physical properties of V3Si superconductor

Abstract We report results of ab-initio studies for the structural, electronic, lattice dynamical and electron-phonon interaction properties of cubic and tetragonal phases of V 3 Si by using the plane-wave pseudopotential method, the density-functional theory, and a linear-response technique. Our total energy results propose that the martensitic transition from cubic to a tetragonal variant of the A15 structure takes place with a very little change in the unit cell volume and total energy. Thus, the electronic and lattice dynamical properties of both phases look like similar to each other. Our electron-phonon interaction calculations reveal that the phonon properties of V lattice considerably enter into electron-phonon interaction calculations due to noteworthy presence of transition metal d electrons at the Fermi level. Using the calculated value of 1.15 for the average electron-phonon coupling parameter of both phases, the superconducting critical temperature and the electronic specific heat coefficient are evaluated to be 17.3 K and 54.5 m J / ( mol K 2 ) , respectively, in gratifying agreement with their measured values of 17 K and 53 m J / ( mol K 2 ) .