Reversed anisotropies and thermal contraction of FCC (110) surfaces

The observed anisotropies of surface vibrations for unreconstructed FCC metal (110) surfaces are often reversed from the "common sense" expectation. The source of these reversals is investigated by performing ab initio density functional theory calculations to obtain the surface force constant tensors for Ag(110), Cu(110) and Al(110). The most striking result is a large enhancement in the coupling between the first and third layers of the relaxed surface, which strongly reduces the amplitude of out-of-plane vibrations of atoms in the first layer. This also provides a simple explanation for the thermal contraction of interlayer distances. Both the anisotropies and the thermal contraction arise primarily as a result of the bond topology, with all three (110) surfaces showing similar behavior.Comment: 13 pages, in revtex format, plus 1 postscript figur

Atomistic screening mechanism of ferroelectric surfaces An in situ study of the polar phase in ultrathin BaTiO3 films exposed to H 2O

The polarization screening mechanism and ferroelectric phase stability of ultrathin BaTiO3 films exposed to water molecules is determined by first principles theory and in situ experiment. Surface crystallography data from electron diffraction combined with density functional theory calculations demonstrate that small water vapor exposures do not affect surface structure or polarization. Large exposures result in surface hydroxylation and rippling, formation of surface oxygen vacancies, and reversal of the polarization direction. Understanding interplay between ferroelectric phase stability, screening, and atomistic processes at surfaces is a key to control low-dimensional ferroelectricity. © 2009 American Chemical Society

Deterministic control of ferroelastic switching in multiferroic materials

Multiferroic materials showing coupled electric, magnetic and elastic orderings provide a platform to explore complexity and new paradigms for memory and logic devices. Until now, the deterministic control of non-ferroelectric order parameters in multiferroics has been elusive. Here, we demonstrate deterministic ferroelastic switching in rhombohedral BiFeO3 by domain nucleation with a scanning probe. We are able to select among final states that have the same electrostatic energy, but differ dramatically in elastic or magnetic order, by applying voltage to the probe while it is in lateral motion. We also demonstrate the controlled creation of a ferrotoroidal order parameter. The ability to control local elastic, magnetic and torroidal order parameters with an electric field will make it possible to probe local strain and magnetic ordering, and engineer various magnetoelectric, domain-wall-based and strain-coupled devices

Ultrathin limit and dead-layer effects in local polarization switching of BiFeO3

Using piezoresponse force microscopy in an ultrahigh vacuum, polarization switching has been detected and quantified in epitaxial BiFeO3 films from 200 to about 4 unit cells thick. Local remnant piezoresponse was utilized to probe both ferroelectric properties and effects of imperfect electrical contacts. It was found that the shape of electromechanical hysteresis loops is strongly influenced by an extrinsic dielectric gap, primarily through the suppressing effect of the depolarizing field on the spontaneous polarization in the ultrathin films. Furthermore, statistical analysis of the hysteresis loops has revealed lateral variation of the extrinsic dielectric gap with sub–10-nm resolution. Robust and reproducible ferroelectric properties of nanoscale BiFeO3 indicate its potential for nanoscale applications in information storage and spintronics

Domain wall conductivity in La-doped BiFeO3

The transport physics of domain wall conductivity in La-doped bismuth ferrite (BiFeO3) has been probed using variable temperature conducting atomic force microscopy and piezoresponse force microscopy in samples with arrays of domain walls in the as-grown state. Nanoscale current measurements are investigated as a function of bias and temperature and are shown to be consistent with distinct electronic properties at the domain walls leading to changes in the observed local conductivity. Our observation is well described within a band picture of the observed electronic conduction. Finally, we demonstrate an additional degree of control of the wall conductivity through chemical doping with oxygen vacancies, thus influencing the local conductive state

Domain wall conductivity in La-doped BiFeO3

The transport physics of domain wall conductivity in La-doped bismuth ferrite (BiFeO3) has been probed using variable temperature conducting atomic force microscopy and piezoresponse force microscopy in samples with arrays of domain walls in the as-grown state. Nanoscale current measurements are investigated as a function of bias and temperature and are shown to be consistent with distinct electronic properties at the domain walls leading to changes in the observed local conductivity. Our observation is well described within a band picture of the observed electronic conduction. Finally, we demonstrate an additional degree of control of the wall conductivity through chemical doping with oxygen vacancies, thus influencing the local conductive state