Static and vibrational properties of transition metals

Abstract

A model pseudopotential depending on an effective core radius but otherwise parameter free is proposed to study the equation of state by incorporating the s-d hybridization effects. Very recently proposed screening function due to Sarkar et al has been used to obtain the screened form factor. The equations of state for Cu, Ta, Mo, W and Pt have been studied up to the pressure of 1000 GPa. The vibrational properties such as phonon dispersion curves (in q and r space), phonon density of states, mode Gruneisen parameters, maximum frequency ωmax, mean frequency 〈ω〉, 〈ω2〉1/2 = (〈ω〉/ 〈ω-1〉)1/2 and fundamental frequency 〈ω2〉 and static properties such as dynamical elastic constants of rhodium and iridium are also calculated. The theoretical results are compared with experimental findings wherever possible. A good agreement between theoretical investigations and experimental findings has confirmed our formulation.