Origin of current-induced forces in an atomic gold wire:: A first-principles study -: art. no. 193104
Origin of current-induced forces in an atomic gold wire:: A first-principles study -: art. no. 193104
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DOI：
10.1103/physrevb.67.193104
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发表时间：
2003-05-15
影响因子：
3.7
通讯作者：
Ordejón, P
中科院分区：
文献类型：
--
作者：
Brandbyge, M;Stokbro, K;Ordejón, P
通过对两个不同电化学势的金电极连接的原子金丝的第一性原理密度泛函计算结果的分析，讨论了电流感生力的微观来源。我们发现，电流诱导力与化学键密切相关，并且是由电流引起的键电荷重排引起的。我们通过引入分解成电极组分的键电荷来解释电流诱导的键的减弱/加强。
We address the microscopic origin of the current-induced forces by analyzing results of first principles density functional calculations of atomic gold wires connected to two gold electrodes with different electrochemical potentials. We find that current induced forces are closely related to the chemical bonding, and arise from the rearrangement of bond charge due to the current flow. We explain the current induced bond weakening/strengthening by introducing bond charges decomposed into electrode components.