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

The Domination Number of Grids

In this paper, we conclude the calculation of the domination number of all $n\times m$ grid graphs. Indeed, we prove Chang's conjecture saying that for every $16\le n\le m$, $\gamma(G_{n,m})=\lfloor\frac{(n+2)(m+2)}{5}\rfloor -4$.Comment: 12 pages, 4 figure

Bayesian Probabilistic Numerical Methods in Time-Dependent State Estimation for Industrial Hydrocyclone Equipment

The use of high-power industrial equipment, such as large-scale mixing equipment or a hydrocyclone for separation of particles in liquid suspension, demands careful monitoring to ensure correct operation. The fundamental task of state-estimation for the liquid suspension can be posed as a time-evolving inverse problem and solved with Bayesian statistical methods. In this article, we extend Bayesian methods to incorporate statistical models for the error that is incurred in the numerical solution of the physical governing equations. This enables full uncertainty quantification within a principled computation-precision trade-off, in contrast to the over-confident inferences that are obtained when all sources of numerical error are ignored. The method is cast within a sequential Monte Carlo framework and an optimized implementation is provided in Python

Alloying, elemental enrichment, and interdiffusion during the growth of Ge(Si)/Si(001) quantum dots

Ge(Si)/Si(001) quantum dots produced by gas-source molecular beam epitaxy at 575 degreesC were investigated using energy-filtering transmission electron microscopy and x-ray energy dispersive spectrometry. Results show a nonuniform composition distribution in the quantum dots with the highest Ge content at the dot center. The average Ge content in the quantum dots is much higher than in the wetting layer. The quantum dot/substrate interface has been moved to the substrate side. A growth mechanism of the quantum dots is discussed based on the composition distribution and interfacial structures

Single and Paired Point Defects in a 2D Wigner Crystal

Using the path-integral Monte Carlo method, we calculate the energy to form single and pair vacancies and interstitials in a two-dimensional Wigner crystal of electrons. We confirm that the lowest-lying energy defects of a 2D electron Wigner crystal are interstitials, with a creation energy roughly 2/3 that of a vacancy. The formation energy of the defects goes to zero near melting, suggesting that point defects might mediate the melting process. In addition, we find that the interaction between defects is strongly attractive, so that most defects will exist as bound pairs.Comment: 4 pages, 5 encapsulated figure

Lattice dielectric response of CdCu{3}Ti{4}O{12} and of CaCu{3}Ti{4}O{12} from first principles

Structural, vibrational, and lattice dielectric properties of CdCu{3}Ti{4}O{12} are studied using density-functional theory within the local spin-density approximation, and the results are compared with those computed previously for CaCu{3}Ti{4}O{12}. Replacing Ca with Cd is found to leave many calculated quantities largely unaltered, although significant differences do emerge in zone-center optical phonon frequencies and mode effective charges. The computed phonon frequencies of CdCu{3}Ti{4}O{12} are found to be in excellent agreement with experiment, and the computed lattice contribution to the intrinsic static dielectric constant (~60) also agrees exceptionally well with a recent optical absorption experiment. These results provide further support for a picture in which the lattice dielectric response is essentially conventional, suggesting an extrinsic origin for the anomalous low-frequency dielectric response recently observed in both materials.Comment: 5 pages; uses REVTEX macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/lh_cdct/index.htm

Fourier Transform Scanning Tunneling Spectroscopy: the possibility to obtain constant energy maps and the band dispersion using a local measurement

We present here an overview of the Fourier Transform Scanning Tunneling spectroscopy technique (FT-STS). This technique allows one to probe the electronic properties of a two-dimensional system by analyzing the standing waves formed in the vicinity of defects. We review both the experimental and theoretical aspects of this approach, basing our analysis on some of our previous results, as well as on other results described in the literature. We explain how the topology of the constant energy maps can be deduced from the FT of dI/dV map images which exhibit standing waves patterns. We show that not only the position of the features observed in the FT maps, but also their shape can be explained using different theoretical models of different levels of approximation. Thus, starting with the classical and well known expression of the Lindhard susceptibility which describes the screening of electron in a free electron gas, we show that from the momentum dependence of the susceptibility we can deduce the topology of the constant energy maps in a joint density of states approximation (JDOS). We describe how some of the specific features predicted by the JDOS are (or are not) observed experimentally in the FT maps. The role of the phase factors which are neglected in the rough JDOS approximation is described using the stationary phase conditions. We present also the technique of the T-matrix approximation, which takes into account accurately these phase factors. This technique has been successfully applied to normal metals, as well as to systems with more complicated constant energy contours. We present results recently obtained on graphene systems which demonstrate the power of this technique, and the usefulness of local measurements for determining the band structure, the map of the Fermi energy and the constant-energy maps.Comment: 33 pages, 15 figures; invited review article, to appear in Journal of Physics D: Applied Physic

Statistical Mechanics of Vacancy and Interstitial Strings in Hexagonal Columnar Crystals

Columnar crystals contain defects in the form of vacancy/interstitial loops or strings of vacancies and interstitials bounded by column ``heads'' and ``tails''. These defect strings are oriented by the columnar lattice and can change size and shape by movement of the ends and forming kinks along the length. Hence an analysis in terms of directed living polymers is appropriate to study their size and shape distribution, volume fraction, etc. If the entropy of transverse fluctuations overcomes the string line tension in the crystalline phase, a string proliferation transition occurs, leading to a supersolid phase. We estimate the wandering entropy and examine the behaviour in the transition regime. We also calculate numerically the line tension of various species of vacancies and interstitials in a triangular lattice for power-law potentials as well as for a modified Bessel function interaction between columns as occurs in the case of flux lines in type-II superconductors or long polyelectrolytes in an ionic solution. We find that the centered interstitial is the lowest energy defect for a very wide range of interactions; the symmetric vacancy is preferred only for extremely short interaction ranges.Comment: 22 pages (revtex), 15 figures (encapsulated postscript

Hamiltonian Theory of the Composite Fermion Wigner Crystal

Experimental results indicating the existence of the high magnetic field Wigner Crystal have been available for a number of years. While variational wavefunctions have demonstrated the instability of the Laughlin liquid to a Wigner Crystal at sufficiently small filling, calculations of the excitation gaps have been hampered by the strong correlations. Recently a new Hamiltonian formulation of the fractional quantum Hall problem has been developed. In this work we extend the Hamiltonian approach to include states of nonuniform density, and use it to compute the excitation gaps of the Wigner Crystal states. We find that the Wigner Crystal states near $\nu=1/5$ are quantitatively well described as crystals of Composite Fermions with four vortices attached. Predictions for gaps and the shear modulus of the crystal are presented, and found to be in reasonable agreement with experiments.Comment: 41 page, 6 figures, 3 table

Vegetation and peat characteristics of restiad bogs on Chatham Island (Rekohu), New Zealand

Restiad bogs dominated by Sporadanthus traversii on Chatham Island, New Zealand, were sampled to correlate vegetation patterns and peat properties, and to compare with restiad systems dominated by Sporadanthus ferrugineus and Empodisma minus in the Waikato region, North Island, New Zealand. Classification and ordination resulted in five groups that reflected a disturbance gradient. The largest S. traversii group, which comprised plots from central, relatively intact bogs, had the lowest levels of total nitrogen (mean 1.20 mg cm-3), total phosphorus (mean 0.057 mg cm-3), total potassium (mean 0.083 mg cm-3), and available phosphorus (mean 18.6 μg cm-3). Modification by drainage, stock, and fires resulted in a decline of S. traversii and an increase of Gleichenia dicarpa fern cover, together with elevated peat nutrient levels and higher bulk density. Compared with peat dominated by Sporadanthus ferrugineus or Empodisma minus in relatively unmodified Waikato restiad bogs, Chatham Island peat under S. traversii has significantly higher total potassium, total nitrogen, available phosphorus, bulk density, and von Post decomposition indices, and significantly lower pH. Sporadanthus traversii and Empodisma minus have similar ecological roles in restiad bog development, occupying a relatively wide nutrient range, and regenerating readily from seed after fire. Despite differences in root morphology, S. traversii and E. minus are the major peat formers in raised restiad bogs on Chatham Island and in Waikato, respectively, and could be regarded as ecological equivalents