Computational materials science

Find out about research in this area.

Our research group explores the following topics:

  • Electronic structure and molecular dynamics modelling, designing novel materials and capturing material properties.
  • Changing dimensionality, to discover how material properties change from 3D to 2D to 1D
  • Temperature and pressure, exploring how materials react to varying (sometimes severe) thermodynamic conditions.

Gallium and 2D materials

Complex silver molecular structure on left and a different red-coloured molecular structure on the right, with a heat gradient below both structures
A gallium structure changes as the temperature changes

Gallium is the ultimate shape-shifter. Each of its many forms exhibits unique material properties that could be exploited for technological use. In this research, we used molecular dynamics simulations to demonstrate how the structure and material properties of small gallium clusters change with increasing temperature.

Complex molecular structure with three layers: blue, light blue, and grey
Structure of a 2D material

Two-dimensional materials can have properties drastically different from their bulk counterparts. We use density functional theory to study the electronic structure and properties of 2D materials.


For more information contact:

 profile picture

Krista Steenbergen

Group members

  • Charlie Ruffman, postdoctoral researcher
  • Stephanie Lambie, PhD student