64 citations · 155 across the 4 of their papers we have counts for
4 papers
Induced Ferromagnetism in bilayer Hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites
B. Chettri, P. K. Patra, Tuan V. Vu +6
We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). Th…
Graphene edge structures: Folding, scrolling, tubing, rippling and twisting
Viktoria V. Ivanovskaya, Philipp Wagner, Alberto Zobelli +3
Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation.…
A comparative study of density functional and density functional tight binding calculations of defects in graphene
Alberto Zobelli, Viktoria V. Ivanovskaya, Philipp Wagner +3
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in t…
Bromination of Graphene and Graphite
A. Yaya, C. P. Ewels, I. Suarez-Martinez +5
We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we f…