The geometrical, chemical and ferroelectric properties of a new nanoscale short-period three-component SrTiO3/BaTiO3/PbTiO3 perovskite superlattice are investigated using a first principles density functional approach. The study focuses on varying the thickness of each component in the superlattice and determining the resulting lattice distortion and total polarization. Thicknesses of up to thr...

In this letter we obtain the finite-temperature structure of 180◦ domain walls in PbTiO3 using a quasi-harmonic–lattice dynamics approach. We obtain the temperature dependence of the atomic structure of domain walls from 0K up to room temperature. We also show that both Pb-centered and Ti-centered 180◦ domain walls are thicker at room temperature; domain wall thickness at T = 300K is about thre...

A mechanism for crystal-crystal phase transformations (PTs) via surface-induced virtual premelting is justified thermodynamically and confirmed experimentally for the PTs in PbTiO3 nanofibers. When the thickness of the surface melt (which appears much below the melting temperature, especially for nanoobjects) exceeds the size of the critical product nucleus, nucleation and growth of the product...

We use first-principles density-functional theory calculations to investigate the dependence of tetragonality on local structure in a variety of ferroelectric solid solutions. We demonstrate that tetragonality is strongly coupled to the B-cation displacement and weakly coupled to the A-cation displacement. Examination of various BiMO3 additives to PbTiO3 for different M 3+ ionic sizes reveals t...

To demonstrate a new paradigm of dynamical control of surface structure and reactivity, we perform density functional theory calculations of the adsorption of several molecules and atoms to the surface of ultrathin Pt(100) films supported on ferroelectric PbTiO3. We show that reorienting the polarization direction of the substrate can dramatically change the chemisorption energies of CO, O, C, ...

We have examined the local structure of PbMg1/3Nb2/3O3uPbTiO3 (PMN-PT) and PbZn1/3Nb2/3O3uPbTiO3 (PZN-PT) solid solutions using density functional theory. We find that the directions and magnitudes of cation displacement can be explained by an interplay of cation-oxygen bonding, electrostatic dipole-dipole interactions, and short-range direct and through oxygen PbuB-cation repulsive interaction...