High Temperature BaTiO3
Wutthigrai Sailuam's Research

Project Description

Direct simulation of the high-temperature phase transition between the cubic and the tetragonal phase of BaTiO3

  1. Annealing and heatup simulations: can we observe the phase transition during MD runs?
  2. 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

  1. Surface slab models for the various BaTiO3 surfaces
  2. Electronic structure (pDOS) of the different BaTiO3 phases
  3. Tests for non-ideal (vacancy) structures; this will be relevant when we look at catalytic activity.