57,830 research outputs found

    Optical properties of 4 A single-walled carbon nanotubes inside the zeolite channels studied from first principles calculations

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    The structural, electronic, and optical properties of 4 A single-walled carbon nanotubes (SWNTs) contained inside the zeolite channels have been studied based upon the density-functional theory in the local-density approximation (LDA). Our calculated results indicate that the relaxed geometrical structures for the smallest SWNTs in the zeolite channels are much different from those of the ideal isolated SWNTs, producing a great effect on their physical properties. It is found that all three kinds of 4 A SWNTs can possibly exist inside the Zeolite channels. Especially, as an example, we have also studied the coupling effect between the ALPO_4-5 zeolite and the tube (5,0) inside it, and found that the zeolite has real effects on the electronic structure and optical properties of the inside (5,0) tube.Comment: 9 pages, 6figure

    Mesoscopic Kondo effect of a quantum dot embedded in an Aharonov-Bohm ring with intradot spin-flip scattering

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    We study the Kondo effect in a quantum dot embedded in a mesoscopic ring taking into account intradot spin-flip scattering RR. Based on the finite-UU slave-boson mean-field approach, we find that the Kondo peak in the density of states is split into two peaks by this coherent spin-flip transition, which is responsible for some interesting features of the Kondo-assisted persistent current circulating the ring: (1) strong suppression and crossover to a sine function form with increasing RR; (2) appearance of a "hump" in the RR-dependent behavior for odd parity. RR-induced reverse of the persistent current direction is also observed for odd parity.Comment: 7 pages,6 figures, to be published by Europhys. Let

    Z-graded weak modules and regularity

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    It is proved that if any Z-graded weak module for vertex operator algebra V is completely reducible, then V is rational and C_2-cofinite. That is, V is regular. This gives a natural characterization of regular vertex operator algebras.Comment: 9 page

    Application of symbolic computations to the constitutive modeling of structural materials

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    In applications involving elevated temperatures, the derivation of mathematical expressions (constitutive equations) describing the material behavior can be quite time consuming, involved and error-prone. Therefore intelligent application of symbolic systems to faciliate this tedious process can be of significant benefit. Presented here is a problem oriented, self contained symbolic expert system, named SDICE, which is capable of efficiently deriving potential based constitutive models in analytical form. This package, running under DOE MACSYMA, has the following features: (1) potential differentiation (chain rule), (2) tensor computations (utilizing index notation) including both algebraic and calculus; (3) efficient solution of sparse systems of equations; (4) automatic expression substitution and simplification; (5) back substitution of invariant and tensorial relations; (6) the ability to form the Jacobian and Hessian matrix; and (7) a relational data base. Limited aspects of invariant theory were also incorporated into SDICE due to the utilization of potentials as a starting point and the desire for these potentials to be frame invariant (objective). The uniqueness of SDICE resides in its ability to manipulate expressions in a general yet pre-defined order and simplify expressions so as to limit expression growth. Results are displayed, when applicable, utilizing index notation. SDICE was designed to aid and complement the human constitutive model developer. A number of examples are utilized to illustrate the various features contained within SDICE. It is expected that this symbolic package can and will provide a significant incentive to the development of new constitutive theories

    Computer simulation of the mathematical modeling involved in constitutive equation development: Via symbolic computations

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    Development of new material models for describing the high temperature constitutive behavior of real materials represents an important area of research in engineering disciplines. Derivation of mathematical expressions (constitutive equations) which describe this high temperature material behavior can be quite time consuming, involved and error prone; thus intelligent application of symbolic systems to facilitate this tedious process can be of significant benefit. A computerized procedure (SDICE) capable of efficiently deriving potential based constitutive models, in analytical form is presented. This package, running under MACSYMA, has the following features: partial differentiation, tensor computations, automatic grouping and labeling of common factors, expression substitution and simplification, back substitution of invariant and tensorial relations and a relational data base. Also limited aspects of invariant theory were incorporated into SDICE due to the utilization of potentials as a starting point and the desire for these potentials to be frame invariant (objective). Finally not only calculation of flow and/or evolutionary laws were accomplished but also the determination of history independent nonphysical coefficients in terms of physically measurable parameters, e.g., Young's modulus, was achieved. The uniqueness of SDICE resides in its ability to manipulate expressions in a general yet predefined order and simplify expressions so as to limit expression growth. Results are displayed when applicable utilizing index notation

    Phase equilibrium in two orbital model under magnetic field

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    The phase equilibrium in manganites under magnetic field is studied using a two orbital model, based on the equivalent chemical potential principle for the competitive phases. We focus on the magnetic field induced melting process of CE phase in half-doped manganites. It is predicted that the homogenous CE phase begins to decompose into coexisting ferromagnetic phase and CE phase once the magnetic field exceeds the threshold field. In a more quantitative way, the volume fractions of the two competitive phases in the phase separation regime are evaluated.Comment: 4 pages, 4 figure

    Magnetic properties of iron pnictides from spin-spiral calculations

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    The wave-vector (q) and doping dependences of the magnetic energy, iron moment, and effective exchange interactions in LaFeAsO, BaFe2As2, and SrFe2As2\ are studied by self-consistent LSDA calculations for co-planar spin spirals. For the undoped compounds, the calculated total energy, E(q), reaches its minimum at q corresponding to stripe anti-ferromagnetic order. In LaFeAsO, this minimum becomes flat already at low levels of electron-doping and shifts to an incommensurate q at delta=0.2, where delta is the number of additional electrons (delta>0) or holes (delta<0) per Fe. In BaFe2As2 and SrFe2As2, stripe order remains stable for hole doping down to delta=-0.3. Under electron doping, on the other hand, the E(q) minimum shifts to incommensurate q already at delta=0.1.Comment: 4 pages, 2 figures, International Conference on Magnetism, Karlsruhe, July 26 - 31, 200
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