Charge transfer electrostatic model of compositional order in perovskite alloys

We introduce an electrostatic model including charge transfer, which is shown to account for the observed B-site ordering in Pb-based perovskite alloys. The model allows charge transfer between A-sites and is a generalization of Bellaiche and Vanderbilt's purely electrostatic model. The large covalency of Pb^{2+} compared to Ba^{2+} is modeled by an environment dependent effective A-site charge. Monte Carlo simulations of this model successfully reproduce the long range compositional order of both Pb-based and Ba-based complex A(BB^{'}B^{''})O_3 perovskite alloys. The models are also extended to study systems with A-site and B-site doping, such as (Na_{1/2}La_{1/2})(Mg_{1/3}Nb_{2/3})O_3, (Ba_{1-x}La_{x})(Mg_{(1+x)/3}Nb_{(2-x)/3})O_3 and (Pb_{1-x}La_{x})(Mg_{(1+x)/3}Ta_{(2-x)/3})O_3. General trends are reproduced by purely electrostatic interactions, and charge transfer effects indicate that local structural relaxations can tip the balance between different B-site orderings in Pb based materials.Comment: 15 pages, 6 figure

Cosine Similarity Measure According to a Convex Cost Function

In this paper, we describe a new vector similarity measure associated with a convex cost function. Given two vectors, we determine the surface normals of the convex function at the vectors. The angle between the two surface normals is the similarity measure. Convex cost function can be the negative entropy function, total variation (TV) function and filtered variation function. The convex cost function need not be differentiable everywhere. In general, we need to compute the gradient of the cost function to compute the surface normals. If the gradient does not exist at a given vector, it is possible to use the subgradients and the normal producing the smallest angle between the two vectors is used to compute the similarity measure

The tree of knot tunnels

We present a new theory which describes the collection of all tunnels of tunnel number 1 knots in the 3-sphere (up to orientation-preserving equivalence in the sense of Heegaard splittings) using the disk complex of the genus-2 handlebody and associated structures. It shows that each knot tunnel is obtained from the tunnel of the trivial knot by a uniquely determined sequence of simple cabling constructions. A cabling construction is determined by a single rational parameter, so there is a corresponding numerical parameterization of all tunnels by sequences of such parameters and some additional data. Up to superficial differences in definition, the final parameter of this sequence is the Scharlemann-Thompson invariant of the tunnel, and the other parameters are the Scharlemann-Thompson invariants of the intermediate tunnels produced by the constructions. We calculate the parameter sequences for tunnels of 2-bridge knots. The theory extends easily to links, and to allow equivalence of tunnels by homeomorphisms that may be orientation-reversing.Comment: This version has extensive minor rewriting for accuracy and clarity. The material on the depth invariant has been substantially expanded and moved into a new ArXiv preprint, The depth of a knot tunnel. Also moved there is the calculation of the slope sequences for the short tunnels of torus knot

Kinetic Monte Carlo Simulations of Crystal Growth in Ferroelectric Alloys

The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and substrate orientation. Crystal growth is characterized by thermodynamic processes involving adsorption and evaporation, with solid-on-solid restrictions and excluding diffusion. A KMC algorithm is formulated to simulate this model efficiently in the presence of long-range interactions. Simulations were carried out on Ba(Mg_{1/3}Nb_{2/3})O_3 (BMN) type materials. Compared to the simple rocksalt ordered structures, ordered BMN grows only at very low temperatures and only under finely tuned conditions. For materials with tetravalent compositions, such as (1-x)Ba(Mg_{1/3}Nb_{2/3})O_3 + xBaZrO_3 (BMN-BZ), the model does not incorporate tetravalent ions at low-temperature, exhibiting a phase-separated ground state instead. At higher temperatures, tetravalent ions can be incorporated, but the resulting crystals show no chemical ordering in the absence of diffusive mechanisms.Comment: 13 pages, 16 postscript figures, submitted to Physics Review B Journa

Cabling sequences of tunnels of torus knots

This is the second of three papers that refine and extend portions of our earlier preprint, "The depth of a knot tunnel." Together, they rework the entire preprint. The theory of tunnel number 1 knots that we introduced in "The tree of knot tunnels" yields a parameterization in which each tunnel is described uniquely by a finite sequence of rational parameters and a finite sequence of 0's and 1's, that together encode a procedure for constructing the knot and tunnel. In this paper we calculate these invariants for all tunnels of torus knots.Comment: 17 pages, 12 figures, to appear in Algebraic and Geometric Topolog