科研之友
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摘要
We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green%26apos;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.
- 出版日期2013-9-6
