292 citations · 644 across the 5 of their papers we have counts for
5 papers
Structure-specific, mode-resolved phonon coherence and specularity at graphene grain boundaries
Zhun-Yong Ong, Georg Schusteritsch, Chris J. Pickard
In spite of their importance for understanding phonon transport phenomena in thin films and polycrystalline solids, the effects of boundary roughness scattering on phonon speculari…
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…