The EFG at sp-impurities in Zn and Cd—a new (final?) look
- 34 Downloads
The electric field gradients (EFG) at the impurities Ni–Kr and Pd–Xe in the hcp metals Zn and Cd were calculated with the density functional code WIEN2k. Supercells with up to 150 atoms were used, resulting in a very good description of the available experimental data. Typical errors are 5–10%, with exceptions for Ag and Sb in Zn and for I in Zn and Cd, where a remeasurement is urged. The previously proposed systematic trend with positive EFG values for the first five impurity elements in every series and negative ones for the last three is confirmed.
KeywordsElectric field gradients Density functional calculations Zn alloys Cd alloys
Unable to display preview. Download preview PDF.
- 3.Schmidt, P.C., Weiss, A., Cabus, S., Kübler, J.: Self-consistent supercell band-structure calculations for the investigation of the electric field gradient at impurity sites in Cd metal. Z. Naturforsch A 42, 1321–1326 (1987)Google Scholar
- 9.Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2k, an augmented plane wave + local orbitals program for calculating crystal properties (Karlheinz Schwarz, Techn. Universität Wien, Austria). ISBN 3-9501031-1-2 (2001)Google Scholar