Direct simulation of the high-temperature phase transition between the cubic and the tetragonal phase of BaTiO3
- Annealing and heatup simulations: can we observe the phase transition during MD runs?
- Accelerated MD using metadynamics to identify the mechanism and the free energy barrier of the phase transition.
Water splitting reaction over BaTiO3 with ab initio MD
- Surface slab models for the various BaTiO3 surfaces
- Electronic structure (pDOS) of the different BaTiO3 phases
- Tests for non-ideal (vacancy) structures; this will be relevant when we look at catalytic activity.