Spin-Peierls vs Peierls distortions in a family of conjugated polymers

Distortions in a family of conjugated polymers are studied using two complementary approaches: within a many-body valence bond approach using a transfer-matrix technique to treat the Heisenberg model of the systems, and also in terms of the tight-binding band-theoretic model with interactions limited to nearest neighbors. The computations indicate that both methods predict the presence or absence of the same distortions in most of the polymers studied.

Squared interaction matrix Sherrington-Kirkpatrick model for a spin glass

The mean-field theory of a spin glass with a specific form of nearest- and next-nearest-neighbor interactions is investigated. Depending on the sign of the interaction matrix chosen we find either the continuous replica symmetry breaking seen in the Sherrington-Kirkpartick model or a one-step solution similar to that found in structural glasses. Our results are confirmed by numerical simulations and the link between the type of spin-glass behavior and the density of eigenvalues of the interaction matrix is discussed.

Pedotransfer functions to predict water retention for soils of the humid tropics: a review

Over the past three decades, pedotransfer functions (PTFs) have been widely used by soil scientists to estimate soils properties in temperate regions in response to the lack of soil data for these regions. Several authors indicated that little effort has been dedicated to the prediction of soil properties in the humid tropics, where the need for soil property information is of even greater priority. The aim of this paper is to provide an up-to-date repository of past and recently published articles as well as papers from proceedings of events dealing with water-retention PTFs for soils of the humid tropics. Of the 35 publications found in the literature on PTFs for prediction of water retention of soils of the humid tropics, 91 % of the PTFs are based on an empirical approach, and only 9 % are based on a semi-physical approach. Of the empirical PTFs, 97 % are continuous, and 3 % (one) is a class PTF; of the empirical PTFs, 97 % are based on multiple linear and polynomial regression of n th order techniques, and 3 % (one) is based on the k-Nearest Neighbor approach; 84 % of the continuous PTFs are point-based, and 16 % are parameter-based; 97 % of the continuous PTFs are equation-based PTFs, and 3 % (one) is based on pattern recognition. Additionally, it was found that 26 % of the tropical water-retention PTFs were developed for soils in Brazil, 26 % for soils in India, 11 % for soils in other countries in America, and 11 % for soils in other countries in Africa.

Absence of epidemic threshold in scale free networks with degree correlations

Random scale-free networks have the peculiar property of being prone to the spreading of infections. Here we provide for the susceptible-infected-susceptible model an exact result showing that a scale-free degree distribution with diverging second moment is a sufficient condition to have null epidemic threshold in unstructured networks with either assortative or disassortative mixing. Degree correlations result therefore irrelevant for the epidemic spreading picture in these scale-free networks. The present result is related to the divergence of the average nearest neighbors degree, enforced by the degree detailed balance condition.

Generation of uncorrelated random scale-free networks

Uncorrelated random scale-free networks are useful null models to check the accuracy and the analytical solutions of dynamical processes defined on complex networks. We propose and analyze a model capable of generating random uncorrelated scale-free networks with no multiple and self-connections. The model is based on the classical configuration model, with an additional restriction on the maximum possible degree of the vertices. We check numerically that the proposed model indeed generates scale-free networks with no two- and three-vertex correlations, as measured by the average degree of the nearest neighbors and the clustering coefficient of the vertices of degree k, respectively.

Statistics of depth probed by cw measurement of photons in a turbid medium

Photon migration in a turbid medium has been modeled in many different ways. The motivation for such modeling is based on technology that can be used to probe potentially diagnostic optical properties of biological tissue. Surprisingly, one of the more effective models is also one of the simplest. It is based on statistical properties of a nearest-neighbor lattice random walk. Here we develop a theory allowing one to calculate the number of visits by a photon to a given depth, if it is eventually detected at an absorbing surface. This mimics cw measurements made on biological tissue and is directed towards characterizing the depth reached by photons injected at the surface. Our development of the theory uses formalism based on the theory of a continuous-time random walk (CTRW). Formally exact results are given in the Fourier-Laplace domain, which, in turn, are used to generate approximations for parameters of physical interest.

Variational localized-site cluster expansions. X. Dimerization in linear Heisenberg chains

Ground-state instability to bond alternation in long linear chains is considered from the point of view of valence-bond (VB) theory. This instability is viewed as the consequence of a long-range order (LRO) which is expected if the ground state is reasonably described in terms of the Kekulé states (with nearest-neighbor singlet pairing). It is argued that the bond alternation and associated LRO predicted by this simple, VB picture is retained for certain linear Heisenberg models; many-body VB calculations on spin s=1 / 2 and s=1 chains are carried out in a test of this argument.

Tuning synchronization of integrate-and-fire oscillators through mobility

We analyze the emergence of synchronization in a population of moving integrate-and-fire oscillators. Oscillators, while moving on a plane, interact with their nearest neighbor upon firing time. We discover a nonmonotonic dependence of the synchronization time on the velocity of the agents. Moreover, we find that mechanisms that drive synchronization are different for different dynamical regimes. We report the extreme situation where an interplay between the time scales involved in the dynamical processes completely inhibits the achievement of a coherent state. We also provide estimators for the transitions between the different regimes.

Resonating-valence-bond theory for the square-planar lattice

The short-range resonating-valence-bond (RVB) wave function with nearest-neighbor (NN) spin pairings only is investigated as a possible description for the Heisenberg model on a square-planar lattice. A type of long-range order associated to this RVB Ansatz is identified along with some qualitative consequences involving lattice distortions, excitations, and their coupling.

Were Spanish migrants attracted by industrial agglomerations?: an analysis for the interwar years in the light of the new economic geography

In this paper we examine whether access to markets had a significant influence onmigration choices of Spanish internal migrants in the inter-war years. We perform astructural contrast of a New Economic Geography model that focus on the forwardlinkage that links workers location choice with the geography of industrial production,one of the centripetal forces that drive agglomeration in the NEG models. The resultshighlight the presence of this forward linkage in the Spanish economy of the inter-warperiod. That is, we prove the existence of a direct relation between workers¿ localizationdecisions and the market potential of the host regions. In addition, the direct estimationof the values associated with key parameters in the NEG model allows us to simulatethe migratory flows derived from different scenarios of the relative size of regions andthe distances between them. We show that in Spain the power of attraction of theagglomerations grew as they increased in size, but the high elasticity estimated for themigration costs reduced the intensity of the migratory flows. This could help to explainthe apparently low intensity of internal migrations in Spain until its upsurge during the1920s. This also explains the geography of migrations in Spain during this period,which hardly affected the regions furthest from the large industrial agglomerations (i.e.,regions such as Andalusia, Estremadura and Castile-La Mancha) but had an intenseeffect on the provinces nearest to the principal centres of industrial development.

Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems

The ab initio cluster model approach has been used to study the electronic structure and magnetic coupling of KCuF3 and K2CuF4 in their various ordered polytype crystal forms. Due to a cooperative Jahn-Teller distortion these systems exhibit strong anisotropies. In particular, the magnetic properties strongly differ from those of isomorphic compounds. Hence, KCuF3 is a quasi-one-dimensional (1D) nearest neighbor Heisenberg antiferromagnet whereas K2CuF4 is the only ferromagnet among the K2MF4 series of compounds (M=Mn, Fe, Co, Ni, and Cu) behaving all as quasi-2D nearest neighbor Heisenberg systems. Different ab initio techniques are used to explore the magnetic coupling in these systems. All methods, including unrestricted Hartree-Fock, are able to explain the magnetic ordering. However, quantitative agreement with experiment is reached only when using a state-of-the-art configuration interaction approach. Finally, an analysis of the dependence of the magnetic coupling constant with respect to distortion parameters is presented.

Rigorous characterization of oxygen vacancies in ionic oxides

Charged and neutral oxygen vacancies in the bulk and on perfect and defective surfaces of MgO are characterized as quantum-mechanical subsystems chemically bonded to the host lattice and containing most of the charge left by the removed oxygens. Attractors of the electron density appear inside the vacancy, a necessary condition for the existence of a subsystem according to the atoms in molecules theory. The analysis of the electron localization function also shows attractors at the vacancy sites, which are associated to a localization basin shared with the valence domain of the nearest oxygens. This polyatomic superanion exhibits chemical trends guided by the formal charge and the coordination of the vacancy. The topological approach is shown to be essential to understand and predict the nature and chemical reactivity of these objects. There is not a vacancy but a coreless pseudoanion that behaves as an activated host oxygen.

Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach

The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the ground-state structural, electronic, and magnetic properties of the rutile-type compounds MF2 (M=Mn, Fe, Co, and Ni). All electron Gaussian basis sets have been used. The systems turn out to be large band-gap antiferromagnetic insulators; the optimized geometrical parameters are in good agreement with experiment. The calculated most stable electronic state shows an antiferromagnetic order in agreement with that resulting from neutron scattering experiments. The magnetic coupling constants between nearest-neighbor magnetic ions along the [001], [111], and [100] (or [010]) directions have been calculated using several supercells. The resulting ab initio magnetic coupling constants are reasonably satisfactory when compared with available experimental data. The importance of the Jahn-Teller effect in FeF2 and CoF2 is also discussed.

Were Spanish migrants attracted by industrial agglomerations?: an analysis for the interwar years in the light of the new economic geography

In this paper we examine whether access to markets had a significant influence onmigration choices of Spanish internal migrants in the inter-war years. We perform astructural contrast of a New Economic Geography model that focus on the forwardlinkage that links workers location choice with the geography of industrial production,one of the centripetal forces that drive agglomeration in the NEG models. The resultshighlight the presence of this forward linkage in the Spanish economy of the inter-warperiod. That is, we prove the existence of a direct relation between workers¿ localizationdecisions and the market potential of the host regions. In addition, the direct estimationof the values associated with key parameters in the NEG model allows us to simulatethe migratory flows derived from different scenarios of the relative size of regions andthe distances between them. We show that in Spain the power of attraction of theagglomerations grew as they increased in size, but the high elasticity estimated for themigration costs reduced the intensity of the migratory flows. This could help to explainthe apparently low intensity of internal migrations in Spain until its upsurge during the1920s. This also explains the geography of migrations in Spain during this period,which hardly affected the regions furthest from the large industrial agglomerations (i.e.,regions such as Andalusia, Estremadura and Castile-La Mancha) but had an intenseeffect on the provinces nearest to the principal centres of industrial development.

Plastid genome characterisation in Brassica and Brassicaceae using a new set of nine SSRs.

We report a new set of nine primer pairs specifically developed for amplification of Brassica plastid SSR markers. The wide utility of these markers is demonstrated for haplotype identification and detection of polymorphism in B. napus, B. nigra, B. oleracea, B. rapa and in related genera Arabidopsis, Camelina, Raphanus and Sinapis. Eleven gene regions (ndhB-rps7 spacer, rbcL-accD spacer, rpl16 intron, rps16 intron, atpB-rbcL spacer, trnE-trnT spacer, trnL intron, trnL-trnF spacer, trnM-atpE spacer, trnR-rpoC2 spacer, ycf3-psaA spacer) were sequenced from a range of Brassica and related genera for SSR detection and primer design. Other sequences were obtained from GenBank/EMBL. Eight out of nine selected SSR loci showed polymorphism when amplified using the new primers and a combined analysis detected variation within and between Brassica species, with the number of alleles detected per locus ranging from 5 (loci MF-6, MF-1) to 11 (locus MF-7). The combined SSR data were used in a neighbour-joining analysis (SMM, D (DM) distances) to group the samples based on the presence and absence of alleles. The analysis was generally able to separate plastid types into taxon-specific groups. Multi-allelic haplotypes were plotted onto the neighbour joining tree. A total number of 28 haplotypes were detected and these differentiated 22 of the 41 accessions screened from all other accessions. None of these haplotypes was shared by more than one species and some were not characteristic of their predicted type. We interpret our results with respect to taxon differentiation, hybridisation and introgression patterns relating to the 'Triangle of U'.