期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 14, 期 11, 页码 3049-3084出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/14/11/314
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The tight-binding (TB) approach to the modelling of electrical conduction in small structures is introduced. Different equivalent forms of the TB expression for the electrical current in a nanoscale junction are derived. The use of the formalism to calculate the current density and local potential is illustrated by model examples. A first-principles time-dependent TB formalism for calculating current-induced forces and the dynamical response of atoms is presented. An earlier expression for current-induced forces under steady-state conditions is generalized beyond local charge neutrality and beyond orthogonal TB. Future directions in the modelling of power dissipation and local heating in nanoscale conductors are discussed.
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