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Single Molecule Spin valves

Olivares Peña, Jorge Enrique

Abstract (englisch):

Transport in the frame of the Landauer formalism for the single particle case is examined for carbon nanotubes decorated with magnetic molecules. Non-standard ab-initio calculations using constrained density functional theory to ensure the correct charge and magnetization densities are performed. Density functional calculations are performed on magnetic molecules in different spatial configurations: gas phase, crystal phase, and compound; the latter configuration type corresponds to a close-to-experiment system in which magnetic molecules are attached to a non-magnetic one. Based on the magnetization of the sitting molecules, two different magnetic states are examined. They are termed as antiparallel and parallel cases. They correspond to the experimental realizations shown elsewhere. The Kohn-Sham matrices, which are the result of the density functional simulations, are then used as an input for the transmission simulations which is performed using the Landauer formalism. Two transmission spectra are calculated corresponding to the alpha and beta spin channels per simulation. Differential conductance maps show a higher conductance for the parallel case compared to the antiparallel one for all the gate voltages where the conductance is different from zero. ... mehr


Volltext §
DOI: 10.5445/IR/1000152769
Veröffentlicht am 30.11.2022
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Theoretische Festkörperphysik (TFP)
Publikationstyp Hochschulschrift
Publikationsdatum 30.11.2022
Sprache Englisch
Identifikator KITopen-ID: 1000152769
HGF-Programm 43.31.01 (POF IV, LK 01) Multifunctionality Molecular Design & Material Architecture
Verlag Karlsruher Institut für Technologie (KIT)
Umfang 124 S.
Art der Arbeit Dissertation
Fakultät Fakultät für Physik (PHYSIK)
Institut Institut für Nanotechnologie (INT)
Prüfungsdatum 24.06.2022
Referent/Betreuer Wenzel, Wolfgang
Garst, Markus
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