Berlin 2008 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 30: Electron Theory
MA 30.1: Vortrag
Donnerstag, 28. Februar 2008, 14:30–14:45, H 1028
Predicting the formation of long chains in break junctions — •Alexander Thieß1,2, Yuriy Mokrousov1, and Stefan Heinze1 — 1Institute of Applied Physics, University of Hamburg, Jungiusstrasse 11, 20355 Hamburg, Germany — 2Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich, Germany
We introduce a simple model of chain formation in break
junctions by formulating separate criteria for the stability
and producibility of suspended monoatomic chains based on total
energy arguments. Using the full-potential linearized augmented
plane wave method [1] within the density-functional theory, we
apply our model to break junctions of 5d transition-metals (TMs)
and Au including the effect of spin-orbit coupling.
Thereby, we can explain the physical reason of the experimentally
observed trend of increasing probability for the creation of
long suspended chains in break junctions for 5d-TMs at the end
of the series [2]. Moreover, we predict that the probability
of chain elongation can be greatly enhanced by the presence of
oxygen in experiments with Au and Ag. Our model also allows us to
make predictions on the ballistic transport properties of suspended
chains.
[1] Y. Mokrousov et al., Phys. Rev. B 72, 045402 (2005)
[2] R. H. M. Smit et al., Phys. Rev. Lett. 96, 266102 (2001)