5,069 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
Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences
We carry out first-principles calculations of the nonlinear dielectric
response of short-period ferroelectric superlattices. We compute and store not
only the total polarization, but also the Wannier-based polarizations of
individual atomic layers, as a function of electric displacement field, and use
this information to construct a model capable of predicting the nonlinear
dielectric response of an arbitrary superlattice sequence. We demonstrate the
successful application of our approach to superlattices composed of SrTiO,
CaTiO, and BaTiO layers.Comment: 5 pages, 4 figures, 2 table
Evaluation of the morphology of metal particles in intrinsic conductive polymer dispersions
For the production of smart textiles the resistivity of prints and coatings with intrinsic conductive polymers is often too high and the performance properties not sufficient. The addition of metal components enhances many characteristics, however the choice of type of metal, morphology and application method influence results to great extend
Effects of Vacancies on Properties of Relaxor Ferroelectrics: a First-Principles Study
A first-principles-based model is developed to investigate the influence of
lead vacancies on the properties of relaxor ferroelectric Pb(Sc1/2Nb1/2)O3
(PSN). Lead vacancies generate large, inhomogeneous, electric fields that
reduce barriers between energy minima for different polarization directions.
This naturally explains why relaxors with significant lead vacancy
concentrations have broadened dielectric peaks at lower temperatures, and why
lead vacancies smear properties in the neighborhood of the ferroelectric
transition in PSN. We also reconsider the conventional wisdom that lead
vacancies reduce the magnitude of dielectric response.Comment: 11 pages, 1 figur
Random local strain effects in homovalent-substituted relaxor ferroelectrics: a first-principles study of BaTi0.74Zr0.26O3
We present first-principles supercell calculations on BaTi0.74Zr0.26O3, a
prototype material for relaxors with a homovalent substitution. From a
statistical analysis of relaxed structures, we give evidence for four types of
Ti-atom polar displacements: along the , , or
directions of the cubic unit cell, or almost cancelled. The type of a Ti
displacement is entirely determined by the Ti/Zr distribution in the adjacent
unit cells. The underlying mechanism involves local strain effects that ensue
from the difference in size between the Ti4+ and Zr4+ cations. These results
shed light on the structural mechanisms that lead to disordered Ti
displacements in BaTi(1-x)Zr(x)O3 relaxors, and probably in other BaTiO3-based
relaxors with homovalent substitution.Comment: 5 pages, 4 figure
Coexistence of antiferrodistortive and ferroelectric distortions at the PbTiO (001) surface
The c(22) reconstruction of (001) PbTiO surfaces is studied by
means of first principles calculations for paraelectric (non-polar) and
ferroelectric ([001] polarized) films. Analysis of the atomic displacements in
the near-surface region shows how the surface modifies the antiferrodistortive
(AFD) instability and its interaction with ferroelectric (FE) distortions. The
effect of the surface is found to be termination dependent. The AFD instability
is suppressed at the TiO termination while it is strongly enhanced,
relative to the bulk, at the PbO termination resulting in a c(2x2) surface
reconstruction which is in excellent agreement with experiments. We find that,
in contrast to bulk PbTiO, in-plane ferroelectricity at the PbO termination
does not suppress the AFD instability. The AFD and the in-plane FE distortions
are instead concurrently enhanced at the PbO termination. This leads to a novel
surface phase with coexisting FE and AFD distortions which is not found in
PbTiO bulk
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
- …