title: Modified Li chains as atomic switches.
abstract: 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.
authors.affiliation: Institut für Physik, Universität Augsburg, Augsburg, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Wunderlich
authors.forename: Berna
authors.initials: B
authors.lastname: Akgenc
authors.forename: Ulrich
authors.initials: U
authors.lastname: Eckern
authors.forename: Cosima
authors.initials: C
authors.lastname: Schuster
authors.forename: Udo
authors.initials: U
authors.lastname: Schwingenschlögl
mesh_terms: D003198:Computer Simulation; D039301:Computers, Molecular; D004553:Electric Conductivity; D006859:Hydrogen / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular
chemical_list: D006859:Hydrogen; D008094:Lithium