537 research outputs found
Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary
The effects of atomic short-range order on the properties of
Pb(Zr_{1-x}Ti_x)O_3 alloy in its morphotropic phase boundary (MPB) are
predicted by combining first-principles-based methods and annealing techniques.
Clustering is found to lead to a compositional expansion of this boundary,
while the association of unlike atoms yields a contraction of this region.
Atomic short-range order can thus drastically affect properties of perovskite
alloys in their MPB, by inducing phase transitions. Microscopic mechanisms
responsible for these effects are revealed and discussed.Comment: 4 pages, with 2 postscript figures embedded. Uses REVTEX4 and
graphicx macro
First-principles study of (BiScO3){1-x}-(PbTiO3){x} piezoelectric alloys
We report a first-principles study of a class of (BiScO3)_{1-x}-(PbTiO3)_x
(BS-PT) alloys recently proposed by Eitel et al. as promising materials for
piezoelectric actuator applications. We show that (i) BS-PT displays very large
structural distortions and polarizations at the morphotropic phase boundary
(MPB) (we obtain a c/a of ~1.05-1.08 and P_tet of ~1.1 C/m^2); (ii) the
ferroelectric and piezoelectric properties of BS-PT are dominated by the onset
of hybridization between Bi/Pb-6p and O-2p orbitals, a mechanism that is
enhanced upon substitution of Pb by Bi; and (iii) the piezoelectric responses
of BS-PT and Pb(Zr_{1-x}Ti_x)O3 (PZT) at the MPB are comparable, at least as
far as the computed values of the piezoelectric coefficient d_15 are concerned.
While our results are generally consistent with experiment, they also suggest
that certain intrinsic properties of BS-PT may be even better than has been
indicated by experiments to date. We also discuss results for PZT that
demonstrate the prominent role played by Pb displacements in its piezoelectric
properties.Comment: 6 pages, with 3 postscript figures embedded. Uses REVTEX and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/ji_bi/index.htm
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
Ab-initio design of perovskite alloys with predetermined properties: The case of Pb(Sc_{0.5} Nb_{0.5})O_{3}
A first-principles derived approach is combined with the inverse Monte Carlo
technique to determine the atomic orderings leading to prefixed properties in
Pb(Sc_{0.5}Nb_{0.5})O_{3} perovskite alloy. We find that some arrangements
between Sc and Nb atoms result in drastic changes with respect to the
disordered material, including ground states of new symmetries, large
enhancement of electromechanical responses, and considerable shift of the Curie
temperature. We discuss the microscopic mechanisms responsible for these
unusual effects.Comment: 5 pages with 2 postscript figures embedde
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/
Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles
A first-principles-derived scheme, that incorporates ferroelectric and
antiferrodistortive degrees of freedom, is developed to study
finite-temperature properties of PbZr1-xTixO3 solid solutions near its
morphotropic phase boundary. The use of this numerical technique (i) resolves
controversies about the monoclinic ground-state for some Ti compositions, (ii)
leads to the discovery of an overlooked phase, and (iii) yields three
multiphase points, that are each associated with four phases. Additional
neutron diffraction measurements strongly support some of these predictions.Comment: 10 pages, 2 figure
Charge transfer electrostatic model of compositional order in perovskite alloys
We introduce an electrostatic model including charge transfer, which is shown
to account for the observed B-site ordering in Pb-based perovskite alloys. The
model allows charge transfer between A-sites and is a generalization of
Bellaiche and Vanderbilt's purely electrostatic model. The large covalency of
Pb^{2+} compared to Ba^{2+} is modeled by an environment dependent effective
A-site charge. Monte Carlo simulations of this model successfully reproduce the
long range compositional order of both Pb-based and Ba-based complex
A(BB^{'}B^{''})O_3 perovskite alloys. The models are also extended to study
systems with A-site and B-site doping, such as
(Na_{1/2}La_{1/2})(Mg_{1/3}Nb_{2/3})O_3,
(Ba_{1-x}La_{x})(Mg_{(1+x)/3}Nb_{(2-x)/3})O_3 and
(Pb_{1-x}La_{x})(Mg_{(1+x)/3}Ta_{(2-x)/3})O_3. General trends are reproduced by
purely electrostatic interactions, and charge transfer effects indicate that
local structural relaxations can tip the balance between different B-site
orderings in Pb based materials.Comment: 15 pages, 6 figure
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