The Study of Lattice Dynamics and Dynamical Elastic Constants for Calcium (Ca) and Strontium (Sr) in bcc Phase Using Pseudopotential Approach

Abstract

Pseudopotential methods have been used successfully to understand static, dynamical and transport properties with good degree of agreement in condensed matter physics. In the present communication, we have investigated lattice dynamics of Ca and Sr in bcc phase using local pseudopotential due to George et al. The pseudopotential contains two parameters rc and which are determined from zero pressure condition. The computed results of phonon frequencies are in good agreement with experimental finding and maximum deviation for both the metals are about 10 % with experimental findings. Further, we have computed dynamical elastic constants (C11, C12 and C44) and bulk moduli (B) which are also comparable with experimental results and other theoretical results. Success of present study reveals that both metals behave as a simple metal rather than early transition metals and extra term for the inclusion of s-d hybridization is not required.