3,581 research outputs found
Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films
The ideal intrinsic barriers to domain switching in c-phase PbTiO_3 (PTO),
PbZrO_3 (PZO), and PbZr_{1-x}Ti_xO_3 (PZT) are investigated via
first-principles computational methods. The effects of epitaxial strain on the
atomic structure, ferroelectric response, barrier to coherent domain reversal,
domain-wall energy, and barrier to domain-wall translation are studied. It is
found that PTO has a larger polarization, but smaller energy barrier to domain
reversal, than PZO. Consequentially the idealized coercive field is over two
times smaller in PTO than PZO. The Ti--O bond length is more sensitive to
strain than the other bonds in the crystals. This results in the polarization
and domain-wall energy in PTO having greater sensitivity to strain than in PZO.
Two ordered phases of PZT are considered, the rock-salt structure and a (100)
PTO/PZO superlattice. In these simple structures we find that the ferroelectric
properties do not obey Vergard's law, but instead can be approximated as an
average over individual 5-atom unit cells.Comment: 9 pages, 13 figure
Multiferroic BiFeO3-BiMnO3 Nanocheckerboard From First Principles
We present a first principles study of an unusual heterostructure, an
atomic-scale checkerboard of BiFeO3-BiMnO3, and compare its properties to the
two bulk constituent materials, BiFeO3 and BiMnO3. The "nanocheckerboard" is
found to have a multiferroic ground state with the desired properties of each
constituent: polar and ferrimagnetic due to BiFeO3 and BiMnO3, respectively.
The effect of B-site cation ordering on magnetic ordering in the BiFeO3-BiMnO3
system is studied. The checkerboard geometry is seen to give rise to a a novel
magnetostructural effect that is neither present in the bulk constituent
materials, nor in the layered BiFeO3-BiMnO3 superlattice.Comment: 15 pages, 14 figure
Enhancement of piezoelectricity in a mixed ferroelectric
We use first-principles density-functional total energy and polarization
calculations to calculate the piezoelectric tensor at zero temperature for both
cubic and simple tetragonal ordered supercells of Pb_3GeTe_4. The largest
piezoelectric coefficient for the tetragonal configuration is enhanced by a
factor of about three with respect to that of the cubic configuration. This can
be attributed to both the larger strain-induced motion of cations relative to
anions and higher Born effective charges in the tetragonal case. A normal mode
decomposition shows that both cation ordering and local relaxation weaken the
ferroelectric instability, enhancing piezoelectricity.Comment: 5 pages, revtex, 2 eps figure
Selective Covalent Conjugation of Phosphorothioate DNA Oligonucleotides with Streptavidin
Protein-DNA conjugates have found numerous applications in the field of diagnostics and nanobiotechnology, however, their intrinsic susceptibility to DNA degradation by nucleases represents a major obstacle for many applications. We here report the selective covalent conjugation of the protein streptavidin (STV) with phosphorothioate oligonucleotides (psDNA) containing a terminal alkylthiolgroup as the chemically addressable linking unit, using a heterobifunctional NHS-/maleimide crosslinker. The psDNA-STV conjugates were synthesized in about 10% isolated yields. We demonstrate that the terminal alkylthiol group selectively reacts with the maleimide while the backbone sulfur atoms are not engaged in chemical conjugation. The novel psDNA-STV conjugates retain their binding capabilities for both biotinylated macromolecules and the complementary nucleic acid. Moreover, the psDNA-STV conjugate retained its binding capacity for complementary oligomers even after a nuclease digestion step, which effectively degrades deoxyribonucleotide oligomers and thus the binding capability of regular DNA-STV conjugates. The psDNA-STV therefore hold particular promise for applications e.g. in proteome research and novel biosensing devices, where interfering endogenous nucleic acids need to be removed from analytes by nuclease digestion
Piezoelectric control of the magnetic anisotropy via interface strain coupling in a composite multiferroic structure
We investigate theoretically the magnetic dynamics in a
ferroelectric/ferromagnetic heterostructure coupled via strain-mediated
magnetoelectric interaction. We predict an electric field-induced magnetic
switching in the plane perpendicular to the magneto-crystalline easy axis, and
trace this effect back to the piezoelectric control of the magnetoelastic
coupling. We also investigate the magnetic remanence and the electric
coercivity
First-principles study of epitaxial strain in perovskites
Using an extension of a first-principles method developed by King-Smith and
Vanderbilt [Phys. Rev. B {\bf 49}, 5828 (1994)], we investigate the effects of
in-plane epitaxial strain on the ground-state structure and polarization of
eight perovskite oxides: BaTiO, SrTiO, CaTiO, KNbO, NaNbO,
PbTiO, PbZrO, and BaZrO. In addition, we investigate the effects of
a nonzero normal stress. The results are shown to be useful in predicting the
structure and polarization of perovskite oxide thin films and superlattices.Comment: 10 page
Predicting polarization enhancement in multicomponent ferroelectric superlattices
Ab initio calculations are utilized as an input to develop a simple model of
polarization in epitaxial short-period CaTiO3/SrTiO3/BaTiO3 superlattices grown
on a SrTiO3 substrate. The model is then combined with a genetic algorithm
technique to optimize the arrangement of individual CaTiO3, SrTiO3 and BaTiO3
layers in a superlattice, predicting structures with the highest possible
polarization and a low in-plane lattice constant mismatch with the substrate.
This modelling procedure can be applied to a wide range of layered
perovskite-oxide nanostructures providing guidance for experimental development
of nanoelectromechanical devices with substantially improved polar properties.Comment: 4 pages, submitted to PR
Dynamic Behavior in Piezoresponse Force Microscopy
Frequency dependent dynamic behavior in Piezoresponse Force Microscopy (PFM)
implemented on a beam-deflection atomic force microscope (AFM) is analyzed
using a combination of modeling and experimental measurements. The PFM signal
comprises contributions from local electrostatic forces acting on the tip,
distributed forces acting on the cantilever, and three components of the
electromechanical response vector. These interactions result in the bending and
torsion of the cantilever, detected as vertical and lateral PFM signals. The
relative magnitudes of these contributions depend on geometric parameters of
the system, the stiffness and frictional forces of tip-surface junction, and
operation frequencies. The dynamic signal formation mechanism in PFM is
analyzed and conditions for optimal PFM imaging are formulated. The
experimental approach for probing cantilever dynamics using frequency-bias
spectroscopy and deconvolution of electromechanical and electrostatic contrast
is implemented.Comment: 65 pages, 15 figures, high quality version available upon reques
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