Regensburg 2007 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 20: Poster session
MM 20.46: Poster
Tuesday, March 27, 2007, 14:45–18:00, Poster C
The Enatom in Simple Metals and Its pressure Evolution — •Jens Kunstmann1, Lilia Boeri1, and Warren Pickett1,2 — 1Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, 70569 Stuttgart — 2Department of Physics, University of California Davis, Davis, California, 95616, USA
We present the first realization of the generalized pseudoatom concept introduced by Ball, and adopt the name enatom to minimize confusion. This enatom, which consists of a unique decomposition of the total charge density (or potential) of any solid into a sum of overlapping atomic-like contributions that move rigidly with the nuclei to first order, is calculated using (numerical) linear response methods, and is analyzed for both fcc Li and Al at pressures of 0, 35, and 50 GPa. These two simple fcc metals (Li is fcc and a good superconductor in the 20-40 GPa range) show different physical behaviors under pressure, which reflects the increasing covalency in Li and the lack of it in Al. The non-rigid (deformation) parts of the enatom charge and potential have opposite signs in Li and Al; it becomes larger under pressure only in Li. These preliminary results show that the enatom construction could be used to obtain a real-space understanding of the vibrational properties and electron-phonon interaction in solids.