First-principles investigation of 180-degree domain walls in BaTiO_3

We present a first-principles study of 180-degree ferroelectric domain walls in tetragonal barium titanate. The theory is based on an effective Hamiltonian that has previously been determined from first-principles ultrasoft-pseudopotential calculations. Statistical properties are investigated using Monte Carlo simulations. We compute the domain-wall energy, free energy, and thickness, analyze the behavior of the ferroelectric order parameter in the interior of the domain wall, and study its spatial fluctuations. An abrupt reversal of the polarization is found, unlike the gradual rotation typical of the ferromagnetic case.Comment: Revtex (preprint style, 13 pages) + 3 postscript figures. A version in two-column article style with embedded figures is available at http://electron.rutgers.edu/~dhv/preprints/index.html#pad_wal

First-principles study of stability and vibrational properties of tetragonal PbTiO_3

A first-principles study of the vibrational modes of PbTiO_3 in the ferroelectric tetragonal phase has been performed at all the main symmetry points of the Brillouin zone (BZ). The calculations use the local-density approximation and ultrasoft pseudopotentials with a plane-wave basis, and reproduce well the available experimental information on the modes at the Gamma point, including the LO-TO splittings. The work was motivated in part by a previously reported transition to an orthorhombic phase at low temperatures [(J. Kobayashi, Y. Uesu, and Y. Sakemi, Phys. Rev. B {\bf 28}, 3866 (1983)]. We show that a linear coupling of orthorhombic strain to one of the modes at Gamma plays a role in the discussion of the possibility of this phase transition. However, no mechanical instabilities (soft modes) are found, either at Gamma or at any of the other high-symmetry points of the BZ.Comment: 8 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#ag_pbt

Effect of quantum fluctuations on structural phase transitions in SrTiO_3 and BaTiO_3

Using path-integral Monte Carol simulations and an ab initio effective Hamiltonian, we study the effects of quantum fluctuations on structural phase transitions in the cubic perovskite compounds SrTiO3 and BaTiO3. We find quantum fluctuations affect ferroelectric (FE) transitions more strongly than antiferrodistortive (AFD) ones, even though the effective mass of a single FE local mode is larger. For SrTiO3 we find that the quantum fluctuations suppress the FE transition completely, and reduce the AFD transition temperature from 130K to 110K. For BaTiO3, quantum fluctuations do not affect the order of the transition, but do reduce the transition temperature by 35-50 K. The implications of the calculations are discussed.Comment: Revtex (preprint style, 14 pages) + 2 postscript figures. A version in two-column article style with embedded figures is available at http://electron.rutgers.edu/~dhv/preprints/index.html#wz_qs

Pore Narrowing and Formation of Ultrathin Yttria-Stabilized Zirconia Layers in Ceramic Membranes by Chemical Vapor Deposition/Electrochemical Vapor Deposition

Chemical vapor deposition (CVD) and electrochemical vapor deposition (EVD) have been applied to deposit yttria-stabilized-zirconia (YSZ) on porous ceramic media. The experimental results indicate that the location of YSZ deposition can be varied from the surface of the substrates to the inside of the substrates by changing the CVD/EVD experimental conditions, i.e., the concentration ratio of the reactant vapors. The deposition width is strongly dependent on the deposition temperature used. The deposition of YSZ inside the pores resulted in pore narrowing and eventually pore closure, which was measured by using permpor-ometry. However, deposition of YSZ on top of porous ceramic substrates (outside the pores) did not result in a reduction of the average pore size. Ultrathin, dense YSZ layers on porous ceramic substrates can be obtained by suppressing the EVD layer growth process after pore closure

Infinite Families of Gauge-Equivalent RR-Matrices and Gradations of Quantized Affine Algebras

Associated with the fundamental representation of a quantum algebra such as $U_q(A_1)$ or $U_q(A_2)$, there exist infinitely many gauge-equivalent $R$-matrices with different spectral-parameter dependences. It is shown how these can be obtained by examining the infinitely many possible gradations of the corresponding quantum affine algebras, such as $U_q(A_1^{(1)})$ and $U_q(A_2^{(1)})$, and explicit formulae are obtained for those two cases. Spectral-dependent similarity (gauge) transformations relate the $R$-matrices in different gradations. Nevertheless, the choice of gradation can be physically significant, as is illustrated in the case of quantum affine Toda field theories.Comment: 14 pages, Latex, UQMATH-93-10 (final version for publication

Optimization of robustness of scale-free network to random and targeted attacks

The scale-fee networks, having connectivity distribution $P(k)\sim k^{-\alpha}$ (where $k$ is the site connectivity), is very resilient to random failures but fragile to intentional attack. The purpose of this paper is to find the network design guideline which can make the robustness of the network to both random failures and intentional attack maximum while keeping the average connectivity per node constant. We find that when $=3$ the robustness of the scale-free networks reach its maximum value if the minimal connectivity $m=1$, but when is larger than four, the networks will become more robust to random failures and targeted attacks as the minimal connectivity $m$ gets larger

A universal primer for isolation of fragments of a gene encoding phytoene desaturase for use in virus-induced gene silencing (VIGS) studies

We have been using Virus-Induced Gene Silencing (VIGS) to test the function of genes that are candidates for involvement in floral senescence. Although VIGS is a powerful tool for assaying the effects of gene silencing in plants, relatively few taxa have been studied using this approach, and most that have are in the Solanaceae. We typically use silencing of phytoene desaturase (PDS) in preliminary tests of the feasibility of using VIGS. Silencing this gene, whose product is involved in carotene biosynthesis, results in a characteristic photobleaching phenotype in the leaves. We have found that efficient silencing requires the use of fragments that are more than 90% homologous to the target gene. To simplify testing the effectiveness of VIGS in a range of species, we designed a set of universal primers to a region of the PDS gene that is highly conserved among species, and that therefore allows an investigator to isolate a fragment of the homologous PDS gene from the species of interest. We report the sequences of these primers and the results of VIGS experiments in horticultural species from the Asteraceae, Leguminosae, Balsaminaceae and Solanaceae

A mechanism model of the effect of hedonic product consumption on well-being

In response to recent calls for research into activities that may increase happiness, this study uses longitudinal data to investigate changes in within-subject, instead of between-subject, well-being. In the context of hedonic product consumption, this study reveals a mechanism by which consumption influences well-being through the mediating effect of satisfaction with associated life domains. Four years of data from a large national panel survey show that consuming hedonic products has indirect effects on well-being, by improving consumers' satisfaction within relevant life domains. High hedonic consumption improves satisfaction with relevant life domains, primarily through more frequent consumption of low-cost hedonic products rather than less frequent consumption of high-cost hedonic products