Atomic-scale compensation phenomena at polar interfaces

The interfacial screening charge that arises to compensate electric fields of dielectric or ferroelectric thin films is now recognized as the most important factor in determining the capacitance or polarization of ultrathin ferroelectrics. Here we investigate using aberration-corrected electron microscopy and density functional theory how interfaces cope with the need to terminate ferroelectric polarization. In one case, we show evidence for ionic screening, which has been predicted by theory but never observed. For a ferroelectric film on an insulating substrate, we found that compensation can be mediated by interfacial charge generated, for example, by oxygen vacancies.Comment: 3 figure

Low-Temperature Resistance Anomaly at SrTiO\u3csub\u3e3\u3c/sub\u3e Grain Boundaries: Evidence for an Interface-Induced Phase Transition

Variable temperature transport between 1.4 and 300 K, structural imaging, and theoretical calculations were used to characterize the properties of electrically active 24º and 36.8º [001] tilt SrTiO3 grain boundaries with 0.1 at.% niobium doping. An anomaly in boundary resistance and capacitance characteristics typical of a positive temperature coefficient effect is observed. This behavior is indicative of interface-induced dipole ordering. The detailed atomic structures of these grain boundaries were determined from a comparison of ab initio calculations and Z-contrast TEM images. The number of excess electrons at the boundaries determined experimentally and theoretically agrees and is associated with the boundary structural units

Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics

A combined experimental and computational investigation of coupling between polarization and epitaxial strain in highly polar ferroelectric PbZr_0.2Ti_0.8O_3 (PZT) thin films is reported. A comparison of the properties of relaxed (tetragonality c/a = 1.05) and highly-strained (c/a = 1.09) epitaxial films shows that polarization, while being amongst the highest reported for PZT or PbTiO_3 in either film or bulk forms (P_r = 82 microC/cm^2), is almost independent of the epitaxial strain. We attribute this behavior to a suppressed sensitivity of the A-site cations to epitaxial strain in these Pb-based perovskites, where the ferroelectric displacements are already large, contrary to the case of less polar perovskites, such as BaTiO_3. In the latter case, the A-site cation (Ba) and equatorial oxygen displacements can lead to substantial polarization increases.Comment: 4 pages, 3 figure