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SUMMARY:Doping-dependent screening of adatoms in graphene from first-princ
 iples multiscale simulations - Fabiano Corsetti (Imperial College London)
DTSTART:20161019T100000Z
DTEND:20161019T110000Z
UID:TALK68716@talks.cam.ac.uk
CONTACT:Joseph Nelson
DESCRIPTION:Adsorbed atoms and molecules play an important role in control
 ling and tuning the functional properties of 2D materials. Understanding a
 nd predicting this process from theory is challenging because of the need 
 to capture the complex interplay between the local chemistry and the long-
 range screening response. To address this problem\, we present a first-pri
 nciples multiscale approach that combines linear-scaling density-functiona
 l theory\, continuum screening theory and large-scale tight-binding simula
 tions into a seamless parameter-free theory of adsorbates on 2D materials.
  We apply this method to investigate the electronic structure of doped gra
 phene with a single adsorbed Ca atom\, and show that the charge transfer f
 rom Ca to graphene is significantly larger than previously calculated. An 
 analysis of the screening response of graphene due to non-linearity\, intr
 aband and interband transitions\, and the exchange-correlation potential p
 rovides insights into the relative importance of these different factors.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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