Geometry Effects at Atomic-Size Aluminium Contacts

Details Geometry Effects at Atomic-Size Aluminium Contacts Geometry Effects at Atomic-Size Aluminium Contacts

2007-04-05

arxiv.org/abs/0704.0693v1

Chem. Phys. Lett. 439, 143 (2007)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

10 pages, 4 figures, accepted by Chem. Phys. Lett

Scientific paper

We present electronic structure calculations for aluminium nanocontacts. Addressing the neck of the contact, we compare characteristic geometries to investigate the effects of the local aluminium coordination on the electronic states. We find that the Al 3pz states are very sensitive against modifications of the orbital overlap, which has serious consequences for the transport properties. Stretching of the contact shifts states towards the Fermi energy, leaving the system instable against ferromagnetic ordering. By spacial restriction, hybridization is locally suppressed at nanocontacts and the charge neutrality is violated. We discuss the influence of mechanical stress by means of quantitative results for the charge transfer.

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