Fadlallah M M, Schuster C, Schwingenschlögl U, Wunderlich T, Sanvito S
Institut für Physik, Universität Augsburg, 86135 Augsburg, Germany. Physics Department, Faculty of Science, Benha University, Benha, Egypt.
J Phys Condens Matter. 2009 Aug 5;21(31):315001. doi: 10.1088/0953-8984/21/31/315001. Epub 2009 Jun 19.
We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's function method. Starting from the electronic structure of smooth Al, Cu, Ag, and Au interfaces, we study the effects of different kinds of interface roughness on the transmission coefficient and the I-V characteristic. In particular, we compare prototypical interface distortions, including vacancies and metallic impurities.
我们基于密度泛函理论和非平衡格林函数方法，给出了金属界面的电子结构和输运计算结果。从光滑的铝、铜、银和金界面的电子结构出发，我们研究了不同类型的界面粗糙度对透射系数和电流-电压特性的影响。特别地，我们比较了典型的界面畸变，包括空位和金属杂质。
