167,675 research outputs found

    Cluster density functional theory for lattice models based on the theory of Mobius functions

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    Rosenfeld's fundamental measure theory for lattice models is given a rigorous formulation in terms of the theory of Mobius functions of partially ordered sets. The free-energy density functional is expressed as an expansion in a finite set of lattice clusters. This set is endowed a partial order, so that the coefficients of the cluster expansion are connected to its Mobius function. Because of this, it is rigorously proven that a unique such expansion exists for any lattice model. The low-density analysis of the free-energy functional motivates a redefinition of the basic clusters (zero-dimensional cavities) which guarantees a correct zero-density limit of the pair and triplet direct correlation functions. This new definition extends Rosenfeld's theory to lattice model with any kind of short-range interaction (repulsive or attractive, hard or soft, one- or multi-component...). Finally, a proof is given that these functionals have a consistent dimensional reduction, i.e. the functional for dimension d' can be obtained from that for dimension d (d'<d) if the latter is evaluated at a density profile confined to a d'-dimensional subset.Comment: 21 pages, 2 figures, uses iopart.cls, as well as diagrams.sty (included

    Chain Decomposition Theorems for Ordered Sets (and Other Musings)

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    A brief introduction to the theory of ordered sets and lattice theory is given. To illustrate proof techniques in the theory of ordered sets, a generalization of a conjecture of Daykin and Daykin, concerning the structure of posets that can be partitioned into chains in a ``strong'' way, is proved. The result is motivated by a conjecture of Graham's concerning probability correlation inequalities for linear extensions of finite posets

    Electronic structures and magnetic orders of Fe-vacancies ordered ternary iron selenides TlFe1.5_{1.5}Se2_2 and AFe1.5_{1.5}Se2_2 (A=K, Rb, or Cs)

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    By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe1.5_{1.5}Se2_2 is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in agreement with experimental measurements. This antiferromagnetic order is driven by the Se-bridged antiferromagnetic superexchange interactions between Fe moments. Similarly, we find that crystals AFe1.5_{1.5}Se2_2 (A=K, Rb, or Cs) are also antiferromagnetic semiconductors but with a zero-gap semiconducting state or semimetallic state nearly degenerated with the ground states. Thus rich physical properties and phase diagrams are expected.Comment: Add results about AFe1.5_{1.5}Se2_2 (A=K, Rb, or Cs);4 pages and 7 figure

    Equality of bond percolation critical exponents for pairs of dual lattices

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    For a certain class of two-dimensional lattices, lattice-dual pairs are shown to have the same bond percolation critical exponents. A computational proof is given for the martini lattice and its dual to illustrate the method. The result is generalized to a class of lattices that allows the equality of bond percolation critical exponents for lattice-dual pairs to be concluded without performing the computations. The proof uses the substitution method, which involves stochastic ordering of probability measures on partially ordered sets. As a consequence, there is an infinite collection of infinite sets of two-dimensional lattices, such that all lattices in a set have the same critical exponents.Comment: 10 pages, 7 figure

    A variation principle for ground spaces

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    The ground spaces of a vector space of hermitian matrices, partially ordered by inclusion, form a lattice constructible from top to bottom in terms of intersections of maximal ground spaces. In this paper we characterize the lattice elements and the maximal lattice elements within the set of all subspaces using constraints on operator cones. Our results contribute to the geometry of quantum marginals, as their lattices of exposed faces are isomorphic to the lattices of ground spaces of local Hamiltonians.Comment: 18 pages, 2 figures, version v3 has an improved exposition, v4 has a new non-commutative example and catches a glimpse of three qubit

    Dynamic reorganization of vortex matter into partially disordered lattices

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    We report structural evidence of dynamic reorganization in vortex matter in clean NbSe2_2 by joint small angle neutron scattering and ac-susceptibility measurements. The application of oscillatory forces in a transitional region near the order-disorder transition results in robust bulk vortex lattice configurations with an intermediate degree of disorder. These dynamically-originated configurations correlate with intermediate pinning responses previously observed, resolving a long standing debate regarding the origin of such responses.Comment: 9 pages, 7 figures. To be published in Physical Review Letter
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