87 research outputs found
Epitaxially strained [001]-(PbTiO)(PbZrO) superlattice and PbTiO from first principles
The effect of layer-by-layer heterostructuring and epitaxial strain on
lattice instabilities and related ferroelectric properties is investigated from
first principles for the [001]-(PbTiO)(PbZrO) superlattice and
pure PbTiO on a cubic substrate. The results for the superlattice show an
enhancement of the stability of the monoclinic r-phase with respect to pure
PbTiO. Analysis of the lattice instabilities of the relaxed centrosymmetric
reference structure computed within density functional perturbation theory
suggests that this results from the presence of two unstable zone-center modes,
one confined in the PbTiO layer and one in the PbZrO layer, which
produce in-plane and normal components of the polarization, respectively. The
zero-temperature dielectric response is computed and shown to be enhanced not
only near the phase boundaries, but throughout the r-phase. Analysis of the
analogous calculation for pure PbTiO is consistent with this
interpretation, and suggests useful approaches to engineering the dielectric
properties of artificially structured perovskite oxides.Comment: 8 pages, 5 figure
What Makes Some People Think Astrology Is Scientific?
Citizens in both North America and Europe are apt to read horoscope columns in newspapers and magazines. While some people read these casually and purely for entertainment, some believe that astrology has scientific status and can provide real insight into events and personality. Using data from a European survey, this article explores some of the reasons why some people think that astrology is scientific and how astrology is viewed in relation to other knowledge-producing practices. Three hypotheses in particular are tested. The first is that some Europeans lack the necessary scientific literacy to distinguish science from pseudoscience. The second is that people are confused about what astrology actually is. The third is derived from Adorno’s work on authoritarianism and the occult and postulates that those who adhere to authoritarian values are more likely to believe in astrological claims. Support is found for all three hypotheses. </jats:p
Anomalous enhancement of tetragonality in PbTiO3 induced by negative pressure
Using a first-principles approach based on density-functional theory, we find
that a large tetragonal strain can be induced in PbTiO3 by application of a
negative hydrostatic pressure. The structural parameters and the dielectric and
dynamical properties are found to change abruptly near a crossover pressure,
displaying a ``kinky'' behavior suggestive of proximity to a phase transition.
Analogous calculations for BaTiO3 show that the same effect is also present
there, but at much higher negative pressure. We investigate this unexpected
behavior of PbTiO3 and discuss an interpretation involving a phenomenological
description in terms of a reduced set of relevant degrees of freedom.Comment: 9 pages, with 9 postscript figures embedded. Uses REVTEX and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/st_pbti/index.htm
Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles
Ab initio phonon calculations for the nonpolar reference structures of the
(001), (110), and (111) PbZrO_3/PbTiO_3 [1:1] superlattices are presented. The
unstable polar modes in the tetragonal (001) and (110) structures are confined
in either the Ti- or the Zr-centered layers and display two-mode behavior,
while in the cubic (111) case one-mode behavior is observed. Instabilities with
pure oxygen character are observed in all three structures. The implications
for the ferroelectric behavior and related properties are discussed.Comment: 12 pages, 2 figures, 7 tables, submitted to PR
First-principles study of lattice instabilities in the ferromagnetic martensite NiMnGa
The phonon dispersion relations and elastic constants for ferromagnetic
NiMnGa in the cubic and tetragonally distorted Heusler structures are
computed using density-functional and density-functional perturbation theory
within the spin-polarized generalized-gradient approximation. For
, the TA tranverse acoustic branch along and
symmetry-related directions displays a dynamical instability at a wavevector
that depends on . Through examination of the Fermi-surface nesting and
electron-phonon coupling, this is identified as a Kohn anomaly. In the parent
cubic phase the computed tetragonal shear elastic constant,
C=(CC)/2, is close to zero, indicating a marginal
elastic instability towards a uniform tetragonal distortion. We conclude that
the cubic Heusler structure is unstable against a family of energy-lowering
distortions produced by the coupling between a uniform tetragonal distortion
and the corresponding modulation. The computed relation between the
ratio and the modulation wavevector is in excellent agreement with
structural data on the premartensitic ( = 1) and martensitic ( =
0.94) phases of NiMnGa.Comment: submitted to Phys. Rev.
First-principles study of the structural energetics of PdTi and PtTi
The structural energetics of PdTi and PtTi have been studied using
first-principles density-functional theory with pseudopotentials and a
plane-wave basis. We predict that in both materials, the experimentally
reported orthorhombic phase will undergo a low-temperature phase
transition to a monoclinic ground state. Within a soft-mode framework,
we relate the structure to the cubic structure, observed at high
temperature, and the structure to via phonon modes strongly
coupled to strain. In contrast to NiTi, the structure is extremely close
to hcp. We draw on the analogy to the bcc-hcp transition to suggest likely
transition mechanisms in the present case.Comment: 8 pages 5 figure
Strong-correlation effects in Born effective charges
Large values of Born effective charges are generally considered as reliable
indicators of the genuine tendency of an insulator towards ferroelectric
instability. However, these quantities can be very much influenced by strong
electron correlation and metallic behavior, which are not exclusive properties
of ferroelectric materials. In this paper we compare the Born effective charges
of some prototypical ferroelectrics with those of magnetic, non-ferroelectric
compounds using a novel, self-interaction free methodology that improves on the
local-density approximation description of the electronic properties. We show
that the inclusion of strong-correlation effects systermatically reduces the
size of the Born effective charges and the electron localization lengths.
Furthermore we give an interpretation of the Born effective charges in terms of
band energy structure and orbital occupations which can be used as a guideline
to rationalize their values in the general case.Comment: 10 pages, 4 postscript figure
Theory of structural response to macroscopic electric fields in ferroelectric systems
We have developed and implemented a formalism for computing the structural
response of a periodic insulating system to a homogeneous static electric field
within density-functional perturbation theory (DFPT). We consider the
thermodynamic potentials E(R,eta,e) and F(R,eta,e) whose minimization with
respect to the internal structural parameters R and unit cell strain eta yields
the equilibrium structure at fixed electric field e and polarization P,
respectively. First-order expansion of E(R,eta,e) in e leads to a useful
approximation in which R(P) and eta(P) can be obtained by simply minimizing the
zero-field internal energy with respect to structural coordinates subject to
the constraint of a fixed spontaneous polarization P. To facilitate this
minimization, we formulate a modified DFPT scheme such that the computed
derivatives of the polarization are consistent with the discretized form of the
Berry-phase expression. We then describe the application of this approach to
several problems associated with bulk and short-period superlattice structures
of ferroelectric materials such as BaTiO3 and PbTiO3. These include the effects
of compositionally broken inversion symmetry, the equilibrium structure for
high values of polarization, field-induced structural phase transitions, and
the lattice contributions to the linear and the non-linear dielectric
constants.Comment: 19 pages, with 15 postscript figures embedded. Uses REVTEX4 and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/sai_pol/index.htm
High-dimensional maximum marginal likelihood item factor analysis by adaptive quadrature
Although the Bock–Aitkin likelihood-based estimation method for factor analysis of dichotomous item response data has important advantages over classical analysis of item tetrachoric correlations, a serious limitation of the method is its reliance on fixed-point Gauss-Hermite (G-H) quadrature in the solution of the likelihood equations and likelihood-ratio tests. When the number of latent dimensions is large, computational considerations require that the number of quadrature points per dimension be few. But with large numbers of items, the dispersion of the likelihood, given the response pattern, becomes so small that the likelihood cannot be accurately evaluated with the sparse fixed points in the latent space. In this paper, we demonstrate that substantial improvement in accuracy can be obtained by adapting the quadrature points to the location and dispersion of the likelihood surfaces corresponding to each distinct pattern in the data. In particular, we show that adaptive G-H quadrature, combined with mean and covariance adjustments at each iteration of an EM algorithm, produces an accurate fast-converging solution with as few as two points per dimension. Evaluations of this method with simulated data are shown to yield accurate recovery of the generating factor loadings for models of upto eight dimensions. Unlike an earlier application of adaptive Gibbs sampling to this problem by Meng and Schilling, the simulations also confirm the validity of the present method in calculating likelihood-ratio chi-square statistics for determining the number of factors required in the model. Finally, we apply the method to a sample of real data from a test of teacher qualifications.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/43596/1/11336_2003_Article_1141.pd
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