Cargando…

Modified Li chains as atomic switches

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 conf...

Descripción completa

Detalles Bibliográficos
Autores principales: Wunderlich, Thomas, Akgenc, Berna, Eckern, Ulrich, Schuster, Cosima, Schwingenschlögl, Udo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3764446/
https://www.ncbi.nlm.nih.gov/pubmed/24008402
http://dx.doi.org/10.1038/srep02605
Descripción
Sumario: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.