We study dynamical processes at CdTe surfaces using ab initio metadynamics simulations. The c(2X2) to (2X1) transition of the Te-terminated (001) surface is found to involve a "c(2X2) + (2X1)" intermediate, consistent with experiment, and crossing of simil ...
The integration of ferroelectrics in electronic devices requires that they be used in the form of thin films, which implies that for such systems finite-size effects related to the presence of a ferroelectric-electrode interface become important. In this t ...
We report a first-principles investigation of ultrathin BaTiO3 films with SrRuO3 electrodes. We find that the ionic relaxations in the metal-oxide electrode play a crucial role in stabilizing the ferroelectric phase. Comparison with frozen-phonon calculati ...
We present a model for reverse domain nucleation in ferroelectrics, which takes into account ferroelectric-electrode coupling in both homogeneous and random cases. The model provides a solution to the coercivity paradox-i.e., the large discrepancy between ...
