Electronic and pressure dependent vibrational properties of silicide Sr(Ni0.5Si0.5)2

Abstract

We report a detailed ab initio study of the structural, electronic, and volume dependent elastic and lattice dynamical properties of Sr(Ni0.5Si0.5)2. The calculations have been carried out within the local density functional approximation using norm-conserving pseudopotentials and a plane-wave basis. The phonon dispersion curves along the high-symmetry directions and phonon frequencies with their Grüneisen parameters at the Brillouin zone center are computed by using density functional perturbation theory while the elastic constants are calculated in metric-tensor formulation. The band structure, and partial densities of states and Fermi surface topology are also discussed.