Geometry effects at atomic-size aluminium contacts

U. Schwingenschlögl; C. Schuster

doi:10.1016/j.cplett.2007.03.093

Geometry effects at atomic-size aluminium contacts

U. Schwingenschlögl^*, C. Schuster

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

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 3p_z 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.

Original language	English (US)
Pages (from-to)	143-147
Number of pages	5
Journal	Chemical Physics Letters
Volume	439
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2007.03.093
State	Published - May 4 2007
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2007.03.093

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@article{11f48b47710d4a0ba16258f412596527,

title = "Geometry effects at atomic-size aluminium contacts",

abstract = "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.",

author = "U. Schwingenschl{\"o}gl and C. Schuster",

note = "Funding Information: We thank U. Eckern and P. Schwab for helpful discussions and the Deutsche Forschungsgemeinschaft for financial support (SFB 484).",

year = "2007",

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doi = "10.1016/j.cplett.2007.03.093",

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journal = "Chemical Physics Letters",

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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 -

Geometry effects at atomic-size aluminium contacts

Abstract

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