503 research outputs found
Finite-Temperature Properties of Ba(Zr,Ti)O Relaxors From First Principles
A first-principles-based technique is developed to investigate properties of
Ba(Zr,Ti)O relaxor ferroelectrics as a function of temperature. The use of
this scheme provides answers to important, unresolved and/or controversial
questions, such as: what do the different critical temperatures usually found
in relaxors correspond to? Do polar nanoregions really exist in relaxors? If
yes, do they only form inside chemically-ordered regions? Is it necessary that
antiferroelectricity develops in order for the relaxor behavior to occur? Are
random fields and random strains really the mechanisms responsible for relaxor
behavior? If not, what are these mechanisms? These {\it ab-initio-based}
calculations also leads to a deep microscopic insight into relaxors.Comment: 3 figures + Supplemen
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
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
Comparison of two methods for describing the strain profiles in quantum dots
The electronic structure of interfaces between lattice-mismatched
semiconductor is sensitive to the strain. We compare two approaches for
calculating such inhomogeneous strain -- continuum elasticity (CE, treated as a
finite difference problem) and atomistic elasticity (AE). While for small
strain the two methods must agree, for the large strains that exist between
lattice-mismatched III-V semiconductors (e.g. 7% for InAs/GaAs outside the
linearity regime of CE) there are discrepancies. We compare the strain profile
obtained by both approaches (including the approximation of the correct C_2
symmetry by the C_4 symmetry in the CE method), when applied to C_2-symmetric
InAs pyramidal dots capped by GaAs.Comment: To appear in J. Appl. Physic
Soft Phonon Anomalies in the Relaxor Ferroelectric Pb(Zn_1/3Nb_2/3)_0.92Ti_0.08O_3
Neutron inelastic scattering measurements of the polar TO phonon mode
dispersion in the cubic relaxor Pb(Zn_1/3Nb_2/3)_0.92Ti_0.08O_3 at 500K reveal
anomalous behavior in which the optic branch appears to drop precipitously into
the acoustic branch at a finite value of the momentum transfer q=0.2 inverse
Angstroms, measured from the zone center. We speculate this behavior is the
result of nanometer-sized polar regions in the crystal.Comment: 4 pages, 4 figure
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