Influence of relativistic contributions to the effective potential on the electronic structure of Pd and Pt

Abstract

The influence of relativistic-interaction corrections to the energy density functional in the density functional formalism is examined using explicit calculations for Pd and Pt. We present and compare three separate self-consistent density-functional calculations which included (1) exchange only, (2) exchange and correlation, and (3) exchange and correlation plus relativistic-interaction corrections. Since they are of comparable or larger size, we have included and examined the effects of relativistic kinematics and non-muffin-tin potential shapes. Because the relativistic interaction corrections are significant only very near the nucleus, we report separately results for the core levels and for the valence states. The corrections obtained were negligible for Pd and small but significant for Pt.