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First-principles simulations of the stretching and final breaking of Al nanowires: Mechanical properties and electrical conductance

Pavel Jelínek, Rubén Pérez, José Ortega, Fernando Flores
2003 Physical Review B (Condensed Matter)  

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2002 accepted
arXiv:cond-mat/0211488v2 fatcat:dkstxvwd75ethdl7cs3mijlkmm
2002 pre-print
arXiv:cond-mat/0211488v1 fatcat:lxn33rt3rjfe3ij2marnoqjxtm
The evolution of the structure and conductance of an Al nanowire subject to a tensile stress has been studied by first-principles total-energy simulations. Our calculations show the correlation between discontinuous changes in the force (associated to changes in the bonding structure of the nanowire) and abrupt modifications of the conductance as the nanowire develops a thinner neck, in agreement with the experiments. We reproduce the characteristic increase of the conductance in the last
more » ... u, reaching a value close to the conductance quantum G_0 = 2 e^2 / h before the breaking of the nanowire. A dimer defines the contact geometry at these last stages, with three channels (one dominant) contributing to the conductance.
doi:10.1103/physrevb.68.085403 fatcat:p4y6zr4qqreonkxvdditxug37y
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Pavel Jelínek, Rubén Pérez, José Ortega, Fernando Flores. "First-principles simulations of the stretching and final breaking of Al nanowires: Mechanical properties and electrical conductance." Physical Review B (Condensed Matter) 68.8 (2003)