Ab initio all electron full potential linearized augmented plane wave method for one-dimensional systems [Elektronische Ressource] / vorgelegt von Yuriy Mokrousov

Ab initio All-electron Full-potential LinearizedAugmentedPlane-wave Method for One-dimensional SystemsVon der Fakult at fur Mathematik, Informatik und Naturwissenschaften derRheinisch-Westf alischen Technischen Hochschule Aachenzur Erlangung des akademischen Grades eines Doktors der Naturwissenschaftengenehmigte Dissertationvorgelegt vonMaster of ScienceYuriy Mokrousovaus Kiev (Ukraine)Berichter: Universit atsprofessor Dr. Stefan BlugelUniversit Dr. Peter Heinz DederichsTag der mundlic hen Prufung: 24.05.2005Diese Dissertation ist auf den Internetseiten der Hochschulbibliothek online verfugbarAbstractIn recent years we witnessed an enormous progress in the chemical synthesis, growth andthe development of technology allowing the fabrication of a rich variety of one-dimensional(1D) structures. They include single walled (SWNT) and multi-walled (MWNT) one-dimensional tubular structures, made of carbon, GaN, BN, TiO, VO and other com-pounds, thin metallic quantum wires, quasi-1D molecular magnets etc. They involveelements from the entire periodic table and show new physical phenomena such as quan-tized conductance, charge and spin separation, intriguing structural and magnetic prop-erties such as high spin-polarization and large spin-scattering lengths. In many cases thetransport properties of these systems can be easily tuned by choosing suitable structuralparameters such as the diameter or chirality.