Publications in Scientific Journals:

L. Linhart, J. Burgdörfer, F. Libisch:
"Accurate modeling of defects in graphene transport calculations";
Physical Review B, 97 (2018), 035430.

English abstract:
We present an approach for embedding defect structures modeled by density functional theory into large-scale tight-binding simulations. We extract local tight-binding parameters for the vicinity of the defect site using Wannier functions. In the transition region between the bulk lattice and the defect the tight-binding parameters are continuously adjusted to approach the bulk limit far away from the defect. This embedding approach allows for an accurate high-level treatment of the defect orbitals using as many as ten nearest neighbors while keeping a small number of nearest neighbors in the bulk to render the overall computational cost reasonable. As an example of our approach, we consider an extended graphene lattice decorated with Stone-Wales defects, flower defects, double vacancies, or silicon substitutes. We predict distinct scattering patterns mirroring the defect symmetries and magnitude that should be experimentally accessible.

graphene, defects, quantum transport

"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)

Electronic version of the publication:

Created from the Publication Database of the Vienna University of Technology.