Regensburg 2007 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 25: Electronic properties II

MM 25.5: Talk

Wednesday, March 28, 2007, 15:45–16:00, H6

The lattice structure of Zn, Cd, and Hg — Nicola Gaston and •Beate Paulus — MPI fuer Physik komplexer Systeme, Noethnitzer Str. 38, 01187 Dresden, Germany

Mercury condenses at 233 K into the rhombohedral structure with a bond length a=3.005 Ang and an angle of 70.53 degree. In contrast, zinc and cadmium adopt the hexagonal close-packed (hcp) structure, but with an anomolous c/a ratio which is far from ideal hcp. Density functional methods fail to describe either of these structures accurately. An application of the method of increments [1] to these metals, including correlation via coupled cluster calculations on finite fragments of the solid, allows the systematic inclusion and comparison of the competing effects that leads to the observed structures [2].

[1] B. Paulus, Phys. Rep. 428, 1 (2006). [2] N. Gaston, B. Paulus, K. Rosciszewski, P. Schwerdtfeger and H. Stoll, Phys. Rev. B 74, 094102 (2006)