Self-Consistent Supercell Band-Structure Calculations for the Investigation of the Electric Field Gradient at Impurity Sites in Cd Metal

Abstract

The electric field gradient (EFG) at the nuclei of the 5 sp impurities In, Sn, Sb, I and Xe in Cd metal is investigated on the basis of supercell band structure calculations of Cd 15 M(M = In , . . . , Xe). The theoretical results show the same trend as the experimental findings. The differences in the EFG for different impurities are related to the charge distribution and partial densities of states.