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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 ...
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 ...
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 ...
