文章基本信息

标题：Modified Li chains as atomic switches
本地全文：下载
作者：Thomas Wunderlich ; Berna Akgenc ; Ulrich Eckern 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2013
卷号：3
期号：1
DOI：10.1038/srep02605
语种：English
出版社：Springer Nature
摘要：We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green's function level, to systematically study impurity effects on the transmission coefficient. To this end we address various impurity configurations. Tight-binding results allow us to interpret our the findings. We analyze under which circumstances impurities lead to level splitting and/or can be used to switch between metallic and insulating states. We also address the effects of strongly electronegative impurities.