Regensburg 2010 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 52: Electronic Properties II
MM 52.4: Vortrag
Donnerstag, 25. März 2010, 12:15–12:30, H5
Ab initio electron correlation calculations for the structural properties of Cadmium — •Beate Paulus1, Nicola Gaston2, Dirk Andrae1, Ulrich Wedig3, and Martin Jansen3 — 1Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustraße 3, 14195 Berlin — 2Industrial Research Limited, Gracefield Research Centre, PO Box 31-310, Lower Hutt, New Zealand — 3Max Planck Institut für Festkörperforschung, Heisenbergstraße 1, 70569 Stuttgart
Cadmium crystallises in the hcp structure, but with an anomalously large c/a ratio, indicating a strong distortion away from ideal packing. Coupled cluster calculations within the framework of the method of increments with an embedding scheme for metals were performed to explore the potential energy surface of cadmium with respect to the hexagonal lattice parameters [1]. This potential energy surface is compared to density functional theory based surfaces, as calculated with various functionals. The overall behaviour of the method of increments for cadmium is consistent with previous results for zinc [2], emphasising the dominant role of electronic correlation in achieving a sufficiently accurate description of bonding properties for the two elements; however, a detailed analysis shows differences.
(1) N. Gaston, D. Andrae, B. Paulus, U. Wedig, and M. Jansen, Phys. Chem. Chem. Phys., 2010, DOI: 10.1039/b915967c
[2] N. Gaston, B. Paulus, U. Wedig, and M. Jansen, Phys. Rev. Lett. 100, 226404 (2008).