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 C d 15M (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.

The full potential Korringa–Kohn–Rostoker method and its application in electric field gradient calculations

“…We assume, as an empirical rule for heavy impurities, that the impurity atoms sit at the substitutional site in the hcp crystals of Zn and Cd. The EFGs of those impurities show systematic trends and they have been studied theoretically [20][21][22][23]. As shown in the previous subsection, the EFG is mainly created by the non-spherical p charge.…”

“…Near the top of the p band, though the p x and p y components at the Fermi level are larger than the p z components, the p z components are still in the majority in the integrated density of states. One finds that the EFG shows an S-shape behaviour, being positive for a less than half-filled band, vanishing for the half-filled band and being negative for higher band fillings [2,[20][21][22][23].…”

Valency of rare earths inRIn3andRSn3Jalali-Asadabadi1, Cottenier2, Akbarzadeh3 et al. 2002Phys. Rev. B560300View full textAdd to dashboardCite

“…3 and V zz on Ag →Xe impurities in hcp Cd. [22][23][24] In the latter case the environment of the impurity is constant and built from Cd atoms only. In Fig.…”

The EFG at sp-impurities in Zn and Cd—a new (final?) look

“…Within a rigid band model [1] the sign change at group V impurities could be explained. Several early theoretical calculations with different methods have confirmed the conclusions [2][3][4][5] but failed to reach quantitative agreement with the experimental data. In particular the ratio of the EFG for a given impurity in Zn and Cd often differs widely from the average value of about 1.2 expected from the different c/a values.…”