4,619 research outputs found
Bayesian comparison of latent variable models: Conditional vs marginal likelihoods
Typical Bayesian methods for models with latent variables (or random effects)
involve directly sampling the latent variables along with the model parameters.
In high-level software code for model definitions (using, e.g., BUGS, JAGS,
Stan), the likelihood is therefore specified as conditional on the latent
variables. This can lead researchers to perform model comparisons via
conditional likelihoods, where the latent variables are considered model
parameters. In other settings, however, typical model comparisons involve
marginal likelihoods where the latent variables are integrated out. This
distinction is often overlooked despite the fact that it can have a large
impact on the comparisons of interest. In this paper, we clarify and illustrate
these issues, focusing on the comparison of conditional and marginal Deviance
Information Criteria (DICs) and Watanabe-Akaike Information Criteria (WAICs) in
psychometric modeling. The conditional/marginal distinction corresponds to
whether the model should be predictive for the clusters that are in the data or
for new clusters (where "clusters" typically correspond to higher-level units
like people or schools). Correspondingly, we show that marginal WAIC
corresponds to leave-one-cluster out (LOcO) cross-validation, whereas
conditional WAIC corresponds to leave-one-unit out (LOuO). These results lead
to recommendations on the general application of the criteria to models with
latent variables.Comment: Manuscript in press at Psychometrika; 31 pages, 8 figure
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
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
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
Selective Covalent Conjugation of Phosphorothioate DNA Oligonucleotides with Streptavidin
Protein-DNA conjugates have found numerous applications in the field of diagnostics and nanobiotechnology, however, their intrinsic susceptibility to DNA degradation by nucleases represents a major obstacle for many applications. We here report the selective covalent conjugation of the protein streptavidin (STV) with phosphorothioate oligonucleotides (psDNA) containing a terminal alkylthiolgroup as the chemically addressable linking unit, using a heterobifunctional NHS-/maleimide crosslinker. The psDNA-STV conjugates were synthesized in about 10% isolated yields. We demonstrate that the terminal alkylthiol group selectively reacts with the maleimide while the backbone sulfur atoms are not engaged in chemical conjugation. The novel psDNA-STV conjugates retain their binding capabilities for both biotinylated macromolecules and the complementary nucleic acid. Moreover, the psDNA-STV conjugate retained its binding capacity for complementary oligomers even after a nuclease digestion step, which effectively degrades deoxyribonucleotide oligomers and thus the binding capability of regular DNA-STV conjugates. The psDNA-STV therefore hold particular promise for applications e.g. in proteome research and novel biosensing devices, where interfering endogenous nucleic acids need to be removed from analytes by nuclease digestion
Conflict Between Doing Well And Doing Good? Capital Budgeting Case Study - Coors
Considering the paradox of drinking what you drive and driving what you drink, Coors Brewing Company’s conversion of spilt beer into ethanol is interesting and timely because of today’s intensified need for alternate fuels. The decision of investment in a sustainable project was present in 1996 as well as today. It is evident that Coors considered sustainability before it became popular. Their ethanol project allows an examination of several business issues that pertain to finance, accounting, operations management and environmental management students. This case has provided students sufficient information to practice the whole capital budgeting process which includes identifying and forecasting cash flows, applying capital budgeting tools and performing sensitivity and scenario analysis. Finance students will focus on cash flows and the capital budgeting aspect of the case. The potential reduction of waste disposal cost and generation of revenues from ethanol production will also be of interest to cost accounting students who focus on cutting costs in the production process. From a management standpoint, the Coors Brewing Company and Merrick’s ethanol project serves as an example of how a company can make a profit while engaging in environmentally safe projects. This illustrates the coexistence of company performance and ethicality. 
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
Dynamic Behavior in Piezoresponse Force Microscopy
Frequency dependent dynamic behavior in Piezoresponse Force Microscopy (PFM)
implemented on a beam-deflection atomic force microscope (AFM) is analyzed
using a combination of modeling and experimental measurements. The PFM signal
comprises contributions from local electrostatic forces acting on the tip,
distributed forces acting on the cantilever, and three components of the
electromechanical response vector. These interactions result in the bending and
torsion of the cantilever, detected as vertical and lateral PFM signals. The
relative magnitudes of these contributions depend on geometric parameters of
the system, the stiffness and frictional forces of tip-surface junction, and
operation frequencies. The dynamic signal formation mechanism in PFM is
analyzed and conditions for optimal PFM imaging are formulated. The
experimental approach for probing cantilever dynamics using frequency-bias
spectroscopy and deconvolution of electromechanical and electrostatic contrast
is implemented.Comment: 65 pages, 15 figures, high quality version available upon reques
First-principles study of epitaxial strain in perovskites
Using an extension of a first-principles method developed by King-Smith and
Vanderbilt [Phys. Rev. B {\bf 49}, 5828 (1994)], we investigate the effects of
in-plane epitaxial strain on the ground-state structure and polarization of
eight perovskite oxides: BaTiO, SrTiO, CaTiO, KNbO, NaNbO,
PbTiO, PbZrO, and BaZrO. In addition, we investigate the effects of
a nonzero normal stress. The results are shown to be useful in predicting the
structure and polarization of perovskite oxide thin films and superlattices.Comment: 10 page
- …