KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Preprint Posting Date2012-12-27
Online Publication Date2013-09-06
Print Publication Date2013-12
Permanent link to this recordhttp://hdl.handle.net/10754/325392
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AbstractWe 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.
CitationWunderlich T, Akgenc B, Eckern U, Schuster C, Schwingenschlögl U (2013) Modified Li chains as atomic switches. Sci Rep 3. doi:10.1038/srep02605.
PubMed Central IDPMC3764446
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