Department of Microtechnology and Nanoscience
Division of Electronics Materials and Systems
Phone: +46 31 772 8422
Office: MC2 building B, room B531
Electronic structure theory of nanostructured systems including two-dimensional materials and van der Waals heterostructures (GRMs). Parameter-free theoretical characterizations and predictions of their interactions with molecules, fields, and with materials.
Strictly parameter-free, nonlocal formulations of density-functional theory anchored in many-body physics. We develop and leverage modern exchange-correlation functionals that systematically describe dispersion or vdW forces as they act in concept with other materials interactions.
Focus of future research:
- Nature and engineering of binding in van der Waals heterostructures
- Doping, and charge-transfer effects in graphene multilayers
- Anchoring of functional groups; characterizations of charge and neutral excitations.
Highlights of previous research:
Formulation of the general-purpose van der Waals density functional method; consistent handling of spin & exchange effects, and hybrid corrections.
K. Berland, V.R. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard, and B. I. Lundqvist, Report of Progress in Physics 78, 066501 (2015)
Physisorption versus chemisorption in weakly bonded materials (GRMs and molecular energy s
Enforcing current conservation in DFT (vdW-DF-cx).
T. Thonhauser, S. Zuluaga, C.A. Arter, K. Berland, E. Schröder, and P. HyldgaardPhysical Review Letters 115, 136402 (2015)