TY - JOUR
T1 - Geometry effects at atomic-size aluminium contacts
AU - Schwingenschlögl, U.
AU - Schuster, C.
N1 - Funding Information:
We thank U. Eckern and P. Schwab for helpful discussions and the Deutsche Forschungsgemeinschaft for financial support (SFB 484).
PY - 2007/5/4
Y1 - 2007/5/4
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=34247267051&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2007.03.093
DO - 10.1016/j.cplett.2007.03.093
M3 - Article
AN - SCOPUS:34247267051
SN - 0009-2614
VL - 439
SP - 143
EP - 147
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -