Abstract
We present a self-consistent tight-binding formalism to calculate the forces on individual atoms due to the flow of electrical current in atomic-scale conductors. Simultaneously with the forces, the method yields the local current density and the local potential in the presence of current flow, allowing a direct comparison between these quantities. The method is applicable to structures of arbitrary atomic geometry and can be used to model current-induced mechanical effects in realistic nanoscale junctions and wires. The formalism is implemented within a simple Is tight-binding model and is applied to two model structures; atomic chains and a nanoscale wire containing a vacancy.
Original language | English |
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Pages (from-to) | 421-455 |
Number of pages | 35 |
Journal | Philosophical Magazine B-physics Of Condensed Matter Statistical Mechanics Electronic Optical And Magnetic Properties |
Volume | 80 |
Issue number | 3 |
DOIs | |
Publication status | Published - Mar 2000 |
ASJC Scopus subject areas
- Chemical Engineering(all)
- Physics and Astronomy(all)