Tight-binding simulation of current-carrying nanostructures

被引:132
作者
Todorov, TN [1 ]
机构
[1] Queens Univ Belfast, Sch Math & Phys, Belfast BT7 1NN, Antrim, North Ireland
关键词
D O I
10.1088/0953-8984/14/11/314
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
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.
引用
收藏
页码:3049 / 3084
页数:36
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