3,253 research outputs found
Dynamic microscopic structures and dielectric response in the cubic-to-tetragonal phase transition for BaTiO3 studied by first-principles molecular dynamics simulation
The dynamic structures of the cubic and tetragonal phase in BaTiO3 and its
dielectric response above the cubic-to-tetragonal phase transition temperature
(Tp) are studied by first-principles molecular dynamics (MD) simulation. It's
shown that the phase transition is due to the condensation of one of the
transverse correlations. Calculation of the phonon properties for both the
cubic and tetragonal phase shows a saturation of the soft mode frequency near
60 cm-1 near Tp and advocates its order-disorder nature. Our first-principles
calculation leads directly to a two modes feature of the dielectric function
above Tp [Phys. Rev. B 28, 6097 (1983)], which well explains the long time
controversies between experiments and theories
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
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
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
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
Phase diagram analysis and crystal growth of solid solutions Ca_{1-x}Sr_xF_2
The binary phase diagram CaF--SrF was investigated by differential
thermal analysis (DTA). Both substances exhibit unlimited mutual solubility
with an azeotropic point showing a minimum melting temperature of
T_\mathrm{min}=1373^{\circ}_{0.582}_{0.418}_2$. Close to this composition, homogeneous single
crystals up to 30 mm diameter without remarkable segregation could be grown by
the Czochralski method.Comment: accepted for publication in J. Crystal Growt
Giant direct magnetoelectric effect in strained multiferroic heterostructures
The direct magnetoelectric (ME) effect mediated by lattice strains induced in
a ferroelectric film by a ferromagnetic substrate is evaluated using
first-principles-based calculations. To that end, the strain sensitivity of
ferroelectric polarization and the film permittivity are calculated as a
function of the in-plane biaxial strain for Pb(Zr0.52Ti0.48)O3 films under
various depolarizing fields. It is found that the ME voltage coefficient varies
nonmonotonically with this strain and may reach giant values exceeding 100
Vcm-1 Oe-1 over a strain range that can be controlled through the electrical
boundary conditions.Comment: Accepted as a Rapid Communication by Phys.Rev.B (http://prb.aps.org/
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