Showing papers in "European Physical Journal B in 2012"

Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors

Abstract: We report first principles calculations of the electronic structure of monolayer 1H-MX2 (M = Mo, W; X = S, Se, Te), using the pseudopotential and numerical atomic orbital basis sets based methods within the local density approximation. Electronic band structure and density of states calculations found that the states around the Fermi energy are mainly due to metal d states. From partial density of states we find a strong hybridisation between metal d and chalcogen p states below the Fermi energy. All studied compounds in this work have emerged as new direct band gap semiconductors. The electronic band gap is found to decrease as one goes from sulphides to the tellurides of both Mo and W. Reducing the slab thickness systematically from bulk to monolayers causes a blue shift in the band gap energies, resulting in tunability of the electronic band gap. The magnitudes of the blue shift in the band gap energies are found to be 1.14 eV, 1.16 eV, 0.78 eV, 0.64, 0.57 eV and 0.37 eV for MoS2, WS2, MoSe2, WSe2, MoTe2 and WTe2, respectively, as we go from bulk phase (indirect band gap) to monolayer limit (direct band gap). This tunability in the electronic band gap and transitions from indirect to direct band make these materials potential candidates for the fabrication of optoelectronic devices.

Collective transport of coupled particles

Abstract: We consider the dynamics for a system consisting of three coupled, driven and damped particles evolving in a symmetric and spatially-periodic potential landscape. The three coupled particles, known as a trimer, form a one-dimensional chain. Our main focus is concentrated on running solutions for this system. In particular, we explore the nature of these solutions. Therefore, proofs are derived showing that for the three coupled particles in a running state 1) each particle travels the same distance in a single period and, 2) there is only one possible transport scenario – namely when the particles travel in rod-like motion. It is also shown that in such a state, the particles, evolving on a periodic attractor, no longer exchange energy with one another. Thus in a running state the three-particle system, evolving in general in a high-dimensional phase space, effectively reduces to a single-particle system and motion takes place on a lower dimensional attractor, viz. a limit cycle. Furthermore analysis is carried out exploring how the frequency of the driving affects coherent particle transport. Numerical evidence demonstrates that there is a small window of frequencies for which (low-dimensional) limit cycles exist allowing for directed particle transport to occur.

Non-parametric kernel estimation for symmetric Hawkes processes. Application to high frequency financial data

Abstract: We define a numerical method that provides a non-parametric estimation of the kernel shape in symmetric multivariate Hawkes processes. This method relies on second order statistical properties of Hawkes processes that relate the covariance matrix of the process to the kernel matrix. The square root of the correlation function is computed using a minimal phase recovering method. We illustrate our method on some examples and provide an empirical study of the estimation errors. Within this framework, we analyze high frequency financial price data modeled as 1D or 2D Hawkes processes. We find slowly decaying (power-law) kernel shapes suggesting a long memory nature of self-excitation phenomena at the microstructure level of price dynamics.

Time series irreversibility: a visibility graph approach

Abstract: We propose a method to measure real-valued time series irreversibility which combines two different tools: the horizontal visibility algorithm and the Kullback-Leibler divergence. This method maps a time series to a directed network according to a geometric criterion. The degree of irreversibility of the series is then estimated by the Kullback-Leibler divergence (i.e. the distinguishability) between the inand outdegree distributions of the associated graph. The method is computationally efficient and does not require any ad hoc symbolization process. We find that the method correctly distinguishes between reversible and irreversible stationary time series, including analytical and numerical studies of its performance for: (i) reversible stochastic processes (uncorrelated and Gaussian linearly correlated), (ii) irreversible stochastic processes (a discrete flashing ratchet in an asymmetric potential), (iii) reversible (conservative) and irreversible (dissipative) chaotic maps, and (iv) dissipative chaotic maps in the presence of noise. Two alternative graph functionals, the degree and the degree-degree distributions, can be used as the Kullback-Leibler divergence argument. The former is simpler and more intuitive and can be used as a benchmark, but in the case of an irreversible process with null net current, the degree-degree distribution has to be considered to identify the irreversible nature of the series.

Optical and photocatalytic properties of two-dimensional MoS2

Abstract: The electronic structure and optical spectrum of monolayer MoS2 are calculated using both the modified Becke-Johnson (mBJ) approximation and Bethe-Salpeter equation. Bulk MoS2 is an indirect band gap semiconductor, but thinned to a monolayer it converts to a direct band gap semiconductor with increased gap. The calculated mBJ band gaps of MoS2 amount to 1.15 eV for the bulk and 1.90 eV for the monolayer, in excellent agreement with experiment. The experimental excitonic peaks of monolayer MoS2 at 1.88 eV and 2.06 eV are reproduced by the calculations. The high photoluminescence yield can be attributed to a high binding energy of the excitons and is not due to a splitting of the valence bands, as is commonly assumed. We also show that monolayer MoS2 has the ability to oxidize H2O and produce O2 as well as to reduce H+ to H2.

Anomalous heat conduction and anomalous diffusion in low dimensional nanoscale systems

Abstract: Heat conduction is an important energy transport process in nature. Phonon is the major energy carrier for heat in semiconductors and dielectric materials. In analogy to Ohm’s law of electrical conduction, Fourier’s law is the fundamental law of heat conduction in solids. Although Fourier’s law has received great success in describing macroscopic heat conduction in the past two hundred years, its validity in low dimensional systems is still an open question. Here we give a brief review of the recent developments in experimental, theoretical and numerical studies of heat conduction in low dimensional systems, including lattice models and low dimensional nanostructures such as nanowires, nanotubes and graphene. We will demonstrate that phonons transport in low dimensional systems superdiffusively, which leads to a size dependent thermal conductivity. In other words, Fourier’s law is not applicable in low dimensional structures.

Exponential smoothing weighted correlations

Abstract: In many practical applications, correlation matrices might be affected by the “curse of dimensionality” and by an excessive sensitiveness to outliers and remote observations. These shortcomings can cause problems of statistical robustness especially accentuated when a system of dynamic correlations over a running window is concerned. These drawbacks can be partially mitigated by assigning a structure of weights to observational events. In this paper, we discuss Pearson’s ρ and Kendall’s τ correlation matrices, weighted with an exponential smoothing, computed on moving windows using a data-set of daily returns for 300 NYSE highly capitalized companies in the period between 2001 and 2003. Criteria for jointly determining optimal weights together with the optimal length of the running window are proposed. We find that the exponential smoothing can provide more robust and reliable dynamic measures and we discuss that a careful choice of the parameters can reduce the autocorrelation of dynamic correlations whilst keeping significance and robustness of the measure. Weighted correlations are found to be smoother and recovering faster from market turbulence than their unweighted counterparts, helping also to discriminate more effectively genuine from spurious correlations.

Defects in hexagonal-AlN sheets by first-principles calculations

Abstract: Theoretical calculations focused on the stability of an infinite hexagonal AlN (h-AlN) sheet and its structural and electronic properties were carried out within the framework of DFT at the GGA-PBE level of theory. For the simulations, an h-AlN sheet model system consisting in 96 atoms per super-cell has been adopted. For h-AlN, we predict an Al-N bond length of 1.82 A and an indirect gap of 2.81 eV as well as a cohesive energy which is by 6% lower than that of the bulk (wurtzite) AlN which can be seen as a qualitative indication for synthesizability of individual h-AlN sheets. Besides the study of a perfect h-AlN sheet, also the most typical defects, namely, vacancies, anti-site defects and impurities were also explored. The formation energies for these defects were calculated together with the total density of states and the corresponding projected states were also evaluated. The charge density in the region of the defects was also addressed. Energetically, the anti-site defects are the most costly, while the impurity defects are the most favorable, especially so for the defects arising from Si impurities. Defects such as nitrogen vacancies and Si impurities lead to a breaking of the planar shape of the h-AlN sheet and in some cases to the formation of new bonds. The defects significantly change the band structure in the vicinity of the Fermi level in comparison to the band structure of the perfect h-AlN which can be used for deliberately tailoring the electronic properties of individual h-AlN sheets.

Superconductivity at Tc = 44 K in LixFe2Se2(NH3)y

Abstract: Following a recent proposal by Burrard-Lucas et al. [arXiv:1203.5046] we intercalated FeSe with Li in liquid ammonia. We report on the synthesis of new Li x Fe2Se2(NH3) y phases as well as on their magnetic and superconducting properties. We suggest that the superconducting properties of these new hybride materials appear not to be influenced by the presence of electronically-innocent Li(NH2) molecules. Indeed, high onset temperatures of 44 K and shielding fractions of almost 80% were only obtained in samples containing exclusively Li x (NH3) y moieties acting simultaneously as electron donors and spacer units. The c-axis lattice parameter of the new intercalated phases is strongly enhanced when compared to the alkali-metal intercalated iron selenides A1−x Fe2−y Se2 with A = K, Rb, Cs, Tl with T c = 32 K.

Role of network topology in the synchronization of power systems

Abstract: We study synchronization dynamics in networks of coupled oscillators with bimodal distribution of natural frequencies. This setup can be interpreted as a simple model of frequency synchronization dynamics among generators and loads working in a power network. We derive the minimum coupling strength required to ensure global frequency synchronization. This threshold value can be efficiently found by solving a binary optimization problem, even for large networks. In order to validate our procedure, we compare its results with numerical simulations on a realistic network describing the European interconnected high-voltage electricity system, finding a very good agreement. Our synchronization threshold can be used to test the stability of frequency synchronization to link removals. As the threshold value changes only in very few cases when applied to the approximate model of European network, we conclude that network is resilient in this regard. Since the threshold calculation depends on the local connectivity, it can also be used to identify critical network partitions acting as synchronization bottlenecks. In our stability experiments we observe that when a link removal triggers a change in the critical partition, its limits tend to converge to national borders. This phenomenon, which can have important consequences to synchronization dynamics in case of cascading failure, signals the influence of the uncomplete topological integration of national power grids at the European scale.

Atomistic response of a model silica glass under shear and pressure

Abstract: The Mechanical Response of a Model Silica Glass is studied extensively at the submicrometer scale, with the help of atomistic simulations. The analysis of the response to a hydrostatic compression is compared to recent experimental results. The irreversible behaviour and the variation of intertetrahedral angles is recovered. It is shown that the atomistic response is homogeneous upon compression, in opposition with the localization along shear bands occuring during shear deformation with constant volume. Moreover, the Bulk Modulus anomaly is interpreted as due to a succession of such homogeneous but irreversible atomic rearrangements.

Efimov physics beyond universality

Abstract: We provide an exact solution of the Efimov spectrum in ultracold gases within the standard two-channel model for Feshbach resonances. It is shown that the finite range in the Feshbach coupling makes the introduction of an adjustable three-body parameter obsolete. The solution explains the empirical relation between the scattering length a − where the first Efimov state appears at the atom threshold and the van der Waals length l vdw for open-channel dominated resonances. There is a continuous crossover to the closed-channel dominated limit, where the scale in the energy level diagram as a function of the inverse scattering length 1 / a is set by the intrinsic length r ⋆ associated with the Feshbach coupling. Our results provide a number of predictions for the deviations from universal scaling relations between energies and scattering lengths that can be tested in future experiments.

A multifractal analysis of Asian foreign exchange markets

Abstract: We analyze the multifractal spectra of daily foreign exchange rates for Japan, Hong-Kong, Korea, and Thailand with respect to the United States in the period from 1991 until 2005. We find that the return time series show multifractal spectrum features for all four cases. To observe the effect of the Asian currency crisis, we also estimate the multifractal spectra of limited series before and after the crisis. We find that the Korean and Thai foreign exchange markets experienced a significant increase in multifractality compared to Hong-Kong and Japan. We also show that the multifractality is stronger related to the presence of high values of returns in the series.

Landau levels in graphene layers with topological defects

Abstract: In this work, we study the low-energy electronic spectrum of a graphene layer structure with a disclination in the presence of a magnetic field. We make this study using the continuum approach, where we use the geometric theory of topological defects to introduce a disclination in a graphene layer, and the electrons are described by the massless Dirac equation in this curved background. The bound states energy spectrum and eigenfunctions are also obtained and an explicit dependence was found on the parameter that characterizes the topological defect and on the magnetic field.

Link prediction in complex networks: a clustering perspective

Abstract: Link prediction is an open problem in the complex network, which attracts much research interest currently. However, little attention has been paid to the relation between network structure and the performance of prediction methods. In order to fill this vital gap, we try to understand how the network structure affects the performance of link prediction methods in the view of clustering. Our experiments on both synthetic and real-world networks show that as the clustering grows, the accuracy of these methods could be improved remarkably, while for the sparse and weakly clustered network, they perform poorly. We explain this through the distinguishment caused by increased clustering between the score distribution of positive and negative instances. Our finding also sheds light on the problem of how to select appropriate approaches for different networks with various densities and clusterings.

Topological phase transition and electrically tunable diamagnetism in silicene

Abstract: Silicene is a monolayer of silicon atoms forming a honeycomb lattice. The lattice is actually made of two sublattices with a tiny separation. Silicene is a topological insulator, which is characterized by a full insulating gap in the bulk and helical gapless edges. It undergoes a phase transition from a topological insulator to a band insulator by applying external electric field. Analyzing the spin Chern number based on the effective Dirac theory, we find the origin to be a pseudospin meron in the momentum space. The peudospin degree of freedom arises from the two-sublattice structure. Our analysis makes clear the mechanism how a phase transition occurs from a topological insulator to a band insulator under increasing electric field. We propose a method to determine the critical electric field with the aid of diamagnetism of silicene. Diamagnetism is tunable by the external electric field, and exhibits a singular behaviour at the critical electric field. Our result is important also from the viewpoint of cross correlation between electric field and magnetism. Furthermore, nano-electromechanic devices transforming electric force to mechanical force may be feasible. Our finding will be important for future electro-magnetic correlated devices.

Node-weighted measures for complex networks with spatially embedded, sampled, or differently sized nodes

Abstract: When network and graph theory are used in the study of complex systems, a typically finite set of nodes of the network under consideration is frequently either explicitly or implicitly considered representative of a much larger finite or infinite region or set of objects of interest. The selection procedure, e.g., formation of a subset or some kind of discretization or aggregation, typically results in individual nodes of the studied network representing quite differently sized parts of the domain of interest. This heterogeneity may induce substantial bias and artifacts in derived network statistics. To avoid this bias, we propose an axiomatic scheme based on the idea of node splitting invariance to derive consistently weighted variants of various commonly used statistical network measures. The practical relevance and applicability of our approach is demonstrated for a number of example networks from different fields of research, and is shown to be of fundamental importance in particular in the study of spatially embedded functional networks derived from time series as studied in, e.g., neuroscience and climatology.

From layers to nanotubes: Transition metal disulfides TMS2

Abstract: MoS2 and WS2 layered transition-metal dichalcogenides are indirect band gap semiconductors in their bulk forms. Thinned to a monolayer, they undergo a transition and become direct band gap materials. Layered structures of that kind can be folded to form nanotubes. We present here the electronic structure comparison between bulk, monolayered and tubular forms of transition metal disulfides using first-principle calculations. Our results show that armchair nanotubes remain indirect gap semiconductors, similar to the bulk system, while the zigzag nanotubes, like monolayers, are direct gap materials, what suggests interesting potential applications in optoelectronics.

Transport properties of MoS2 nanoribbons: edge priority

Abstract: We report about results from density functional based calculations on structural, electronic and transport properties of one-dimensional MoS2 nanoribbons with different widths and passivation of their edges. The edge passivation influences the electronic and transport properties of the nanoribbons. This holds especially for nanoribbons with zigzag edges. Nearly independent from the passivation the armchair MoS2 nanoribbons are semiconductors and their band gaps exhibit an almost constant value of 0.42 eV. Our results illustrate clearly the edge priority on the electronic properties of MoS2 nanoribbons and indicate problems for doping of MoS2 nanoribbons.

Derivatives and credit contagion in interconnected networks

Abstract: The importance of adequately modeling credit risk has once again been highlighted in the recent financial crisis. Defaults tend to cluster around times of economic stress due to poor macro-economic conditions, but also by directly triggering each other through contagion. Although credit default swaps have radically altered the dynamics of contagion for more than a decade, models quantifying their impact on systemic risk are still missing. Here, we examine contagion through credit default swaps in a stylized economic network of corporates and financial institutions. We analyse such a system using a stochastic setting, which allows us to exploit limit theorems to exactly solve the contagion dynamics for the entire system. Our analysis shows that, by creating additional contagion channels, CDS can actually lead to greater instability of the entire network in times of economic stress. This is particularly pronounced when CDS are used by banks to expand their loan books (arguing that CDS would offload the additional risks from their balance sheets). Thus, even with complete hedging through CDS, a significant loan book expansion can lead to considerably enhanced probabilities for the occurrence of very large losses and very high default rates in the system. Our approach adds a new dimension to research on credit contagion, and could feed into a rational underpinning of an improved regulatory framework for credit derivatives.

Electronic and magnetic properties of NiS2, NiSSe and NiSe2 by a combination of theoretical methods

Abstract: We investigate the electronic and magnetic properties of NiS2, which, by varying the chemical composition substituting S by Se atoms or applying pressure, can be driven across various electronic and magnetic phase transitions. By combining several theoretical methods, we highlight the different role played by the chalcogen dimers and the volume compression in determining the phase transitions, through variations of the chalcogen p bonding-antibonding gap, the crystal-field splitting and the broadening of the bandwidths. While the generalized gradient approximation (GGA) of density-functional theory fails to reproduce the insulating nature of NiS2, it describes well the magnetic boundaries of the phase diagram. The large GGA delocalization error is corrected to a large extent by the use of GGA + U, hybrid functionals or the self-consistent COHSEX + GW approximation. We also discuss the advantages and the shortcomings of the different approximations in the various regions of the phase diagram of this prototypical correlated compound.

Hydrogenic impurity states in CdSe/ZnS and ZnS/CdSe core-shell nanodots with dielectric mismatch

Abstract: Within the effective mass approximation we theoretically studied the electronic properties of CdSe/ZnS and ZnS/CdSe core-shell quantum dots surrounded by wide-gap dielectric materials. The finite element method is used to obtain the lowest impurity levels and the carrier spatial distribution within the dot. We found that in these zero-dimensional semiconductor structures the electron energy is sensitively dependent on the dielectric constants of the embedding and on the heterostructure geometry. The influence of polarization charges on the binding energy of hydrogenic impurities off-center located is also investigated. The results suggest that in dielectrically modulated nanodots the donor energy can be tuned to a large extent by the structure design, the impurity position and a proper choice of the dielectric media.

Quantitative molecular orbital energies within a G0W0 approximation

Abstract: Using many-body perturbation theory within a G0W0 approximation, with a plane wave basis set and using a starting point based on density functional theory within the generalized gradient approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules — benzene, thiophene, and (1,4) diamino-benzene — and compare with experiments. We examine the dependence of the IP and fundamental gap on the number of unoccupied states used to represent the dielectric function and the self energy, as well as the dielectric function plane-wave cutoff. We find that with an effective completion strategy for approximating the unoccupied subspace, and a well converged dielectric function kinetic energy cutoff, the computed IPs and EAs are in excellent quantitative agreement with available experiment (within 0.2 eV), indicating that a one-shot G0W0 approach can be very accurate for calculating addition/removal energies of small organic molecules.

Acceptor doping of single-walled carbon nanotubes by encapsulation of zinc halogenides

Abstract: To modify the electronic properties of single-walled carbon nanotubes (SWCNTs), ZnX2@SWCNT (X = Cl, Br, I) nanostructures were prepared by capillary filling of 1.4–1.6 nm single-walled carbon nanotubes (SWCNT) with zinc halogenide melts. The loading factor is estimated as 30% for ZnCl2 and approximately 60% for ZnBr2 and ZnI2. Well-ordered 1D crystals were observed by TEM only for ZnI2@SWCNT. We propose two possible atomic structures of the 1D crystals, (Zn4I7) n and less stable (Zn4I9) n . According to the optical absorption and photoemission data, there is a charge transfer from the nanotube to the filler for all ZnX2@SWCNT nanostructures. The results of the DFT PW-GGA modeling indicate that the acceptor properties correspond to (Zn4I9) n only.

Plasmon satellites in valence-band photoemission spectroscopy

Abstract: We present experimental data and theoretical results for valence-band satellites in semiconductors, using the prototypical example of bulk silicon. In a previous publication we introduced a new approach that allows us to describe satellites in valence photoemission spectroscopy, in good agreement with experiment. Here we give more details; we show how the the spectra change with photon energy, and how the theory explains this behaviour. We also describe how we include several effects which are important to obtain a correct comparison between theory and experiment, such as secondary electrons and photon cross sections. In particular the inclusion of extrinsic losses and their dependence on the photon energy are key to the description of the energy dependence of spectra.

The Boson peak of model glass systems and its relation to atomic structure

Abstract: Bulk metallic glasses (BMGs) exhibit a rich variety of vibrational properties resulting from significant atomic scale disorder. The Boson peak, which reflects an enhancement of states in the low frequency regime of the vibrational density of states (VDOS), is one such experimental signature of amorphous materials that has gained much interest in recent times. However, the precise nature of these low frequency modes and how they are influenced by local atomic structure remains unclear. Past simulation work has demonstrated that such modes consist of a mixture of propagating and localized components, and have been referred to as quasi-localized modes. Using standard harmonic analysis, the present work investigates the structural origin of such modes by diagonalising the Hessian of atomistic BMG structures derived from molecular dynamics simulations using a binary Lennard Jones pair potential. It is found that the quasi-localized vibrational modes responsible for the low frequency enhancement of the VDOS exist in a structural environment characterized primarily by low elastic shear moduli, but also increased free volume, a hydrostatic pressure that is tensile, and low bulk moduli. These findings are found to arise from the long-range attractive nature of the pair-wise interaction potential, which manifests itself in the corresponding Hessian as long-range off-diagonal disorder characterized by a distribution of negative effective spring constants.

Calculation of core level shifts within DFT using pseudopotentials and localized basis sets

Abstract: The calculation of core level shifts can be done in the context of density functional theory (DFT) using different approaches and physical approximations to the photoemission process. The initial state and the ΔSCF approximations are the most commonly used ones. Here, we describe the details of their implementation in the context of DFT using pseudopotentials and localized atomic orbitals as a basis set, and in particular as applied to the Siesta code. We give a full account of the technicalities involved in these calculations, including the details of the ionic pseudopotential generation, basis sets, charge states and reference potential. We test the method by computing the core level shifts of the Si 2p level for a series of molecules and the p(2 × 2) asymmetric-dimer reconstruction of the Si(001) surface.

High performance silicene nanoribbon field effect transistors with current saturation

Abstract: We investigate field effect transistors (FETs) based on semiconducting armchair-edged silicene nanoribbons (ASiNRs) by using ab initio quantum transport calculations. These FETs have high performance with an I on/I off ratio of over 106 and a subthreshold swing as small as 90 mV/decade. Impressively, the output characteristic shows a saturation behavior. The drain-current saturation is an advantage with respect to device speed, but it’s usually absent in carbon-based (e.g., graphene, graphene nanoribbons, carbon nanotubes, and organic single-molecule) FETs.

Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene

Abstract: It has been recently shown, using ab-initio methods, that bulk diamond is characterized by a large band-gap renormalization (∼0.6 eV) induced by the electron-phonon interaction. In this work we show that in polymers, compared to bulk materials, the larger amplitude of the atomic vibrations makes the real excitations of the system be composed by entangled electron-phonon states. We prove that these states carry only a fraction of the electronic charge, thus leading, inevitably, to the failure of the electronic picture. The present results cast doubts on the accuracy of purely electronic calculations. They also lead to a critical revision of the state-of-the-art description of carbon-based nanostructures, opening a wealth of potential implications.