Self-Consistent Supercell Band-Structure Calculations for the Investigation of the Electric Field Gradient at Impurity Sites in Cd Metal
نویسنده
چکیده
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 C d15M (M = I n , . . . , 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.
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