Electronic structure investigation of Ti3AlC2, Ti3SiC2, and Ti3GeC2 by soft-X-ray emission spectroscopy

The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are compared with ab initio density-functional theory including core-to-valence dipole matrix elements. A qualitative agreement between experiment and theory is obtained. A weak covalent Ti-Al bond is manifested by a pronounced shoulder in the Ti L-emission of Ti3AlC2. As Al is replaced with Si or Ge, the shoulder disappears. For the buried Al and Si-layers, strongly hybridized spectral shapes are detected in Ti3AlC2 and Ti3SiC2, respectively. As a result of relaxation of the crystal structure and the increased charge-transfer from Ti to C, the Ti-C bonding is strengthened. The differences between the electronic structures are discussed in relation to the bonding in the nanolaminates and the corresponding change of materials properties.Comment: 15 pages, 8 figure

An (MI)LP-based Primal Heuristic for 3-Architecture Connected Facility Location in Urban Access Network Design

We investigate the 3-architecture Connected Facility Location Problem arising in the design of urban telecommunication access networks. We propose an original optimization model for the problem that includes additional variables and constraints to take into account wireless signal coverage. Since the problem can prove challenging even for modern state-of-the art optimization solvers, we propose to solve it by an original primal heuristic which combines a probabilistic fixing procedure, guided by peculiar Linear Programming relaxations, with an exact MIP heuristic, based on a very large neighborhood search. Computational experiments on a set of realistic instances show that our heuristic can find solutions associated with much lower optimality gaps than a state-of-the-art solver.Comment: This is the authors' final version of the paper published in: Squillero G., Burelli P. (eds), EvoApplications 2016: Applications of Evolutionary Computation, LNCS 9597, pp. 283-298, 2016. DOI: 10.1007/978-3-319-31204-0_19. The final publication is available at Springer via http://dx.doi.org/10.1007/978-3-319-31204-0_1

Optimal Traffic Networks

Inspired by studies on the airports' network and the physical Internet, we propose a general model of weighted networks via an optimization principle. The topology of the optimal network turns out to be a spanning tree that minimizes a combination of topological and metric quantities. It is characterized by a strongly heterogeneous traffic, non-trivial correlations between distance and traffic and a broadly distributed centrality. A clear spatial hierarchical organization, with local hubs distributing traffic in smaller regions, emerges as a result of the optimization. Varying the parameters of the cost function, different classes of trees are recovered, including in particular the minimum spanning tree and the shortest path tree. These results suggest that a variational approach represents an alternative and possibly very meaningful path to the study of the structure of complex weighted networks.Comment: 4 pages, 4 figures, final revised versio

Elastic and vibrational properties of alpha and beta-PbO

The structure, electronic and dynamic properties of the two layered alpha (litharge) and beta (massicot) phases of PbO have been studied by density functional methods. The role of London dispersion interactions as leading component of the total interaction energy between layers has been addressed by using the Grimme's approach, in which new parameters for Pb and O atoms have been developed. Both gradient corrected and hybrid functionals have been adopted using Gaussian-type basis sets of polarized triple zeta quality for O atoms and small core pseudo-potential for the Pb atoms. Basis set superposition error (BSSE) has been accounted for by the Boys-Bernardi correction to compute the interlayer separation. Cross check with calculations adopting plane waves that are BSSE free have also been performed for both structures and vibrational frequencies. With the new set of proposed Grimme's type parameters structures and dynamical parameters for both PbO phases are in good agreement with experimental data.Comment: 8 pages, 5 figure

Co-evolution of density and topology in a simple model of city formation

We study the influence that population density and the road network have on each others' growth and evolution. We use a simple model of formation and evolution of city roads which reproduces the most important empirical features of street networks in cities. Within this framework, we explicitely introduce the topology of the road network and analyze how it evolves and interact with the evolution of population density. We show that accessibility issues -pushing individuals to get closer to high centrality nodes- lead to high density regions and the appearance of densely populated centers. In particular, this model reproduces the empirical fact that the density profile decreases exponentially from a core district. In this simplified model, the size of the core district depends on the relative importance of transportation and rent costs.Comment: 13 pages, 13 figure

Quantum point contact on graphite surface

The conductance through a quantum point contact created by a sharp and hard metal tip on the graphite surface has features which to our knowledge have not been encountered so far in metal contacts or in nanowires. In this paper we first investigate these features which emerge from the strongly directional bonding and electronic structure of graphite, and provide a theoretical understanding for the electronic conduction through quantum point contacts. Our study involves the molecular-dynamics simulations to reveal the variation of interlayer distances and atomic structure at the proximity of the contact that evolves by the tip pressing toward the surface. The effects of the elastic deformation on the electronic structure, state density at the Fermi level, and crystal potential are analyzed by performing self-consistent-field pseudopotential calculations within the local-density approximation. It is found that the metallicity of graphite increases under the uniaxial compressive strain perpendicular to the basal plane. The quantum point contact is modeled by a constriction with a realistic potential. The conductance is calculated by representing the current transporting states in Laue representation, and the variation of conductance with the evolution of contact is explained by taking the characteristic features of graphite into account. It is shown that the sequential puncturing of the layers characterizes the conductance.Comment: LaTeX, 11 pages, 9 figures (included), to be published in Phys. Rev. B, tentatively scheduled for 15 September 1998 (Volume 58, Number 12

Predicting field N2_{2}O emissions from crop residues based on their biochemical composition: A meta-analytical approach

Crop residue incorporation is a common practice to increase or restore organic matter stocks in agricultural soils. However, this practice often increases emissions of the powerful greenhouse gas nitrous oxide (N$_{2}$O). Previous meta-analyses have linked various biochemical properties of crop residues to N$_{2}$O emissions, but the relationships between these properties have been overlooked, hampering our ability to predict N$_{2}$O emissions from specific residues. Here we combine comprehensive databases for N$_{2}$O emissions from crop residues and crop residue biochemical characteristics with a random-meta-forest approach, to develop a predictive framework of crop residue effects on N$_{2}$O emissions. On average, crop residue incorporation increased soil N$_{2}$O emissions by 43% compared to residue removal, however crop residues led to both increases and reductions in N$_{2}$O emissions. Crop residue effects on N$_{2}$O emissions were best predicted by easily degradable fractions (i.e. water soluble carbon, soluble Van Soest fraction (NDS)), structural fractions and N returned with crop residues. The relationship between these biochemical properties and N$_{2}$O emissions differed widely in terms of form and direction. However, due to the strong correlations among these properties, we were able to develop a simplified classification for crop residues based on the stage of physiological maturity of the plant at which the residue was generated. This maturity criteria provided the most robust and yet simple approach to categorize crop residues according to their potential to regulate N$_{2}$O emissions. Immature residues (high water soluble carbon, soluble NDS and total N concentration, low relative cellulose, hemicellulose, lignin fractions, and low C:N ratio) strongly stimulated N$_{2}$O emissions, whereas mature residues with opposite characteristics had marginal effects on N$_{2}$O. The most important crop types belonging to the immature residue group – cover crops, grasslands and vegetables – are important for the delivery of multiple ecosystem services. Thus, these residues should be managed properly to avoid their potentially high N$_{2}$O emissions

Search for the standard model Higgs boson in the H to ZZ to 2l 2nu channel in pp collisions at sqrt(s) = 7 TeV

A search for the standard model Higgs boson in the H to ZZ to 2l 2nu decay channel, where l = e or mu, in pp collisions at a center-of-mass energy of 7 TeV is presented. The data were collected at the LHC, with the CMS detector, and correspond to an integrated luminosity of 4.6 inverse femtobarns. No significant excess is observed above the background expectation, and upper limits are set on the Higgs boson production cross section. The presence of the standard model Higgs boson with a mass in the 270-440 GeV range is excluded at 95% confidence level.Comment: Submitted to JHE

Measurements of branching fraction ratios and CP-asymmetries in suppressed B^- -> D(-> K^+ pi^-)K^- and B^- -> D(-> K^+ pi^-)pi^- decays

We report the first reconstruction in hadron collisions of the suppressed decays B^- -> D(-> K^+ pi^-)K^- and B^- -> D(-> K^+ pi^-)pi^-, sensitive to the CKM phase gamma, using data from 7 fb^-1 of integrated luminosity collected by the CDF II detector at the Tevatron collider. We reconstruct a signal for the B^- -> D(-> K^+ pi^-)K^- suppressed mode with a significance of 3.2 standard deviations, and measure the ratios of the suppressed to favored branching fractions R(K) = [22.0 \pm 8.6(stat)\pm 2.6(syst)]\times 10^-3, R^+(K) = [42.6\pm 13.7(stat)\pm 2.8(syst)]\times 10^-3, R^-(K)= [3.8\pm 10.3(stat)\pm 2.7(syst]\times 10^-3, as well as the direct CP-violating asymmetry A(K) = -0.82\pm 0.44(stat)\pm 0.09(syst) of this mode. Corresponding quantities for B^- -> D(-> K^+ pi^-)pi^- decay are also reported.Comment: 8 pages, 1 figure, accepted by Phys.Rev.D Rapid Communications for Publicatio