Geometry and Conductance of Al Wires Suspended between Semi-Infinite Crystalline Electrodes
Abstract
We present a first-principles study of a coherent relationship between the optimized geometry and conductance of a three-aluminum-atom wire during its elongation process. Our simulation employs the most definite model including semi-infinite crystalline electrodes using the overbridging boundary-matching method [Phys. Rev. B 67, 195315 (2003)] extended to incorporate nonlocal pseudopotentials. The results that the conductance of the wire is 1 G0 and the conductance trace as a function of electrode spacing shows a convex downward curve before breaking are in agreement with experimental data.
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