We are applying our technique to studying the polarization in ferroelectric materials, examining the morphologies that arise in PbTiO₃ films grown on SrTiO₃ (Fig. 1), specifically considering how the polarization morphologies change with film thickness, and why domain walls align with surface trenches.³⁾ These simulations involve many thousands of atoms, and give insight into the behavior of thin films of ferroelectric materials, along with the influence of surface structure. We have also studied the detailed process of atomic-precision doping of silicon⁴⁾.

Our ultimate aim is to understand advanced nano-structured materials. Our research combines close collaboration with experiment and theoretical modeling to give a detailed insight into the properties of materials, as well as development of a novel DFT code. Standard ab initio methods such as DFT are limited in the system size they can address (typically to a few hundred atoms). Our CONQUEST code scales regularly to several thousand atoms on local computing, and can be applied to millions of atoms on national computing facilities¹⁾. It is one of the leading large-scale DFT codes²⁾.