Ab initio studies of binary alloy clusters

The study of recent literature reveals that the discovery of high Tc (Tc = 39 K) superconductivity (SC) in MgB2 has generated considerable interest in this binary system. A Most Unusual Superconductor and How It Works Firstprinciples calculation explains the strange behavior of magnesium diboride. The phonon mediated BCS type mechanism has been acknowledged to be a good tool for its theoretical study via McMillan formalism. Recent studies are the milestones in this direction. In this paper, we report the Harrison’s First Principle Pseudopotential (HFPP) study of this system so as to bring out the effectiveness of this technique which has not been explored as yet. We have studied the impact of core energy eigenvalues on the superconducting (SC) parameters of MgB2.