BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//CERN//INDICO//EN
BEGIN:VEVENT
SUMMARY:Spin-imbalances in atomistic systems: Using non-equilibrium Green
 ’s function density functional theory to model spin-selective phenomena 
 mediated by spin-orbit coupling in non-magnetic materials.
DTSTART;VALUE=DATE-TIME:20210726T130000Z
DTEND;VALUE=DATE-TIME:20210726T131500Z
DTSTAMP;VALUE=DATE-TIME:20260614T224323Z
UID:indico-contribution-7083@events.saip.org.za
DESCRIPTION:Speakers: Wynand Dednam (University of South Africa)\nHeavy tr
 ansition metals are frequently used as electrodes and substrates in scanni
 ng tunneling microscopy experiments. In the constricted low dimensional sy
 stems that occur in such experiments\, typically under conditions of non-z
 ero bias voltage\, spin-imbalance may develop even in non-magnetic atomic-
  and nano-systems. This phenomenon arises as a result of spin selective ef
 fects mediated by spin-orbit coupling.  It is important to not only unders
 tand the emergence of the spin imbalance\, but also to model associated pr
 operties such as spin-polarized electron transport in these systems. Conve
 ntional theoretical approaches cannot model these effects because they usu
 ally neglect spin-orbit coupling. Therefore\, to model spin-imbalance in t
 he electronic transport of constricted nano-systems\, such as in atomicall
 y sharp transition metal electrode tips or surfaces\, as well as in organi
 c molecules bridging the electrode tips\, we have implemented spin-orbit c
 oupling as a post-self-consistent correction in atomic orbital basis densi
 ty functional theory within the non-equilibrium Green’s function formali
 sm. Our method takes advantage of optimized Gaussian orbital basis sets an
 d effective core potentials and one-shot transport calculations with stead
 y convergence and charge transfer properties compared to other similar app
 roaches. We apply this method to a selected number of sample constricted l
 ow dimensional systems where spin-imbalance is important by performing den
 sity functional transport calculations. This permits us to demonstrate tha
 t incorporation of spin-orbit coupling is essential to understanding emerg
 ent spin-imbalance in molecular electronics\, while in certain instances\,
  the consideration of the applied bias is also important to the manifestat
 ion of spin imbalance phenomena in heavy transition metal electrodes and s
 ubstrates.\n\nhttps://events.saip.org.za/event/206/contributions/7083/
LOCATION:North-West University Potchefstroom Campus
URL:https://events.saip.org.za/event/206/contributions/7083/
END:VEVENT
END:VCALENDAR