292 citations · 644 across the 5 of their papers we have counts for
4 papers · 1 filter
Double-layer ice from first principles
Ji Chen, Georg Schusteritsch, Chris J. Pickard +2
The formation of monolayer and multilayer ice with a square lattice structure has recently been reported on the basis of transmission electron microscopy experiments, renewing inte…
Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material
Georg Schusteritsch, Martin Uhrin, Chris J. Pickard
We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetical…
2D ice from first principles: structures and phase transitions
Ji Chen, Georg Schusteritsch, Chris J. Pickard +2
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice…
Predicting interface structures: From SrTiO to graphene
Georg Schusteritsch, Chris J. Pickard
We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) app…