Ab initio calculations for transport properties through atomic bridges by recursion-transfer-matrix method
Abstract
We present an efficient self-consistent method for the transport properties of atomic-scale electronic conductors bridged between two metallic electrodes. The scattering states between the electrodes are calculated by using the recursion-transfer-matrix (RTM) method including separable nonlocal pseudopotentials. With this method, we have performed calculations of transport properties of Al atomic wires with various kinds of a single atom mixed at the contact to the electrode. We found that a local mixing of atoms at the contact affects the transport properties significantly. The conductance is strongly dependent on the bonding nature of the atom at the contact and does not change much as a length of the atomic wire increases. The bias drop in the wire is influenced by the local polarization of the atom at the contact. We also apply the method for the molecule-bridge system. The charge transfer and the current distribution are presented for several kinds of molecule-bridge systems.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2004
- Bibcode:
- 2004APS..MARJ33009H