Optimization of STEM-HAADF Electron Tomography Reconstructions by Parameter Selection in Compressed Sensing Total Variation Minimization-Based Algorithms

A novel procedure to optimize the 3D morphological characterization of nanomaterials by means of high angle annular dark field scanning-transmission electron tomography is reported and is successfully applied to the analysis of a metal- and halogen-free ordered mesoporous carbon material. The new method is based on a selection of the two parameters (μ and β) which are key in the reconstruction of tomographic series by means of total variation minimization (TVM). The parameter-selected TVM reconstructions obtained using this approach clearly reveal the porous structure of the carbon-based material as consisting of a network of parallel, straight channels of ≈6 nm diameter ordered in a honeycomb-type arrangement. Such an unusual structure cannot be retrieved from a TVM 3D reconstruction using default reconstruction values. Moreover, segmentation and further quantification of the optimized 3D tomographic reconstruction provide values for different textural parameters, such as pore size distribution and specific pore volume that match very closely with those determined by macroscopic physisorption techniques. The approach developed can be extended to other reconstruction models in which the final result is influenced by parameter choice.     

Theoretical investigation of the Cl and CH3 substitutions effect on structural and energy behavior of benzodiazepine

In this study, heat energy, atomic charges and dipole moments permit qualitative predictions about the substituent effects by a chlorine or methyl group on the benzodiazepine properties in the ground state. AM1 and MNDO semi-empirical methods of calculation are used to obtain information on the structural and energy properties for some benzodiazepine derivatives.     

Raman characterization of Pb2Na1−xLaxNb5−xFexO15 and Pb0.5(5−x)LaxNb5−xFexO15 (0≤x≤1) solid solutions

The ferroelectric compounds Pb₂Na_1−xLa_xNb_5−xFe_xO₁₅ and Pb_0.5(5−x)La_xNb_5−xFe_xO₁₅ (0≤x≤1) with the tungsten bronze type structure have been investigated using Raman spectroscopy. The evolution of the spectra as a function of composition at room temperature is reported. In the frequency range 200-1000 cm⁻¹ three main A₁ phonons around 240 (υ₁), 630 (υ₂) and 816 (υ₃) cm⁻¹ were observed. The broadening of the Raman lines for high values of x originates from a significant structural disorder. This is in good agreement with the relaxor character of these compositions. The lowest-frequency part of the spectra, below 180 cm⁻¹, reveals a structural change in the studied solid solutions. The behaviour of the Raman shift of the υ₁ mode confirms that in Pb₂Na_1−xLa_xNb_5−xFe_xO₁₅, a clear anomaly occurs in the vicinity of x=0.4.     

Magnetic Properties of Iron Clusters in Silver

Time differential perturbed γ-γ angular correlation technique was used to measure the magnetic hyperfine field (MHF) at Tb sites in the intermetallic compound Tb₃In₅ using the ¹⁴⁰La → ¹⁴⁰Ce nuclear probe. The measurements were carried out in the temperature range of 8 to 295 K. Two different temperature dependent magnetic frequencies were observed below 30 K, which were assigned as ¹⁴⁰Ce substituting the two inequivalent Tb sites in the orthorhombic structure of Tb₃In₅. The temperature dependence of MHF also shows a possible deviation from an expected Brillouin-like behavior for temperatures below 18 K. A Néel transition at 27 K was observed from magnetization measurements in the samples. The magnetization as a function of the applied magnetic field was measured at two temperatures, 5 and 40 K, and the results show antiferromagnetic and a typical paramagnetic behavior, respectively. In both cases it was not observed saturation under high magnetic field.     

First principle calculation of the electronic and magnetic properties of Mn-doped 6H-SiC

The electronic and magnetic properties of 6H-SiC with Mn impurities have been calculated using GGA formalism. Various configurations of Mn sites were considered. It was found that 6H-SiC doped with Mn atoms possess a moment for both types of substitution. The Mn atom at Si site possesses larger magnetic moment than Mn atom at C site. The energy levels appearing in the band gap due to vacancies and due to Mn impurities are determined and the calculated densities of states (DOSs) are used to analyse the different value of the magnetic moments for different types of substitution. A model that explains the magnetic moment at Mn site is proposed.     

DC magnetron sputtered tungsten: W film properties and electrical properties of W/Si Schottky diodes

Deposition of metallic tungsten (W) thin films on silicon substrates has been carried out using dc magnetron sputtering in argon or xenon gas. The deposition of W films was investigated at various working gas pressures, while the entire deposited W films were obtained at fixed power. The stress, resistivity, and structure of the W films were systematically determined as a function of the pressure of both argon and xenon. A compressive-to-tensile stress transition is observed as the working gas pressure is increased. The transition occurs at a critical pressure and coincides with a significant decrease of the grain size and an increase of the W-film resistivity. The stress transition of W-sputtered films with argon is associated with the transformation of -W phase into -W phase. The films deposited in xenon always exhibit the -W structure. In addition, a change in the Schottky barrier height (SBH) on n-type silicon of about 40±10 meV is observed at the critical pressure. On the other hand, the barrier height on the p-type silicon remains constant under all the experimental conditions investigated. These last results indicate that the Fermi level at the interface is pinned with respect to the valence band edge. The observed variation of the barrier height on n-type Si is discussed in terms of defects, change of the work function of the metal (W), and modification of the band gap of Si. PACS 72.20.-i; 73.30.+y; 73.20.-m     

GRASP-based heuristic algorithm for the multi-product multi-vehicle inventory routing problem

In this paper, we introduce an improved Greedy Randomized Adaptive Search Procedure (GRASP) based heuristic for the multi-product multi-vehicle inventory routing problem (MMIRP). The inventory routing problem, which combines the vehicle-routing problem and the inventory control decisions, is one of the most important problems in combinatorial optimization field. To deal with the MMIRP, we develop a GRASP-based heuristic (GBH). Each GBH iteration consists of two sequential phases; the first phase is a Greedy Randomized Procedure, in which, the best tradeoff between the inventory holding cost and routing cost is looked. Then, in the second phase, as local search for the GRASP, we use the Tabu search (TS) meta-heuristic to improve the solution found in the first phase. The GBH two phases are repeated until some stopped criterion is met. Our proposed method is evaluated on two benchmark data sets, and successfully compared with two state-of-the-art algorithms.     

The role of Cairns–Gurevich distributed electrons on obliquely propagating ion-acoustic waves

We used a new distribution of electrons in a two-component magnetized plasma to study the non-linear ion-acoustic solitary structures. The distribution called “Cairns–Gurevich distribution” describes simultaneously the evolution of the energetic electrons and those trapped in the plasma potential well. A modified KdV equation describing the non-linear comportment of the ion-acoustic wave (IAW) was found by using the standard reductive perturbation technique and the appropriate independent variables. The behaviour of the soliton by changing the plasma parameters has been investigated, and we demonstrated that by decreasing the non-thermality parameter, the soliton solution amplitude is enhanced. In addition, we have discussed the growth rate of the solitary waves by calculating the instability criterion. Through discussion, we have conferred how different plasma parameters, such as the trapping, non-thermality, Mach number, obliqueness via the angle of propagation, and magnetic field via the ion-cyclotron frequency, can affect the solitary wave structures. This kind of theoretical studies can be relevant to understand the non-linear propagation of IA solitary waves plasmas of electrons and particles in laser-plasma interaction, pulsar magnetosphere, the auroral zone, and the upper ionosphere, where plasma with trapped and energetic electrons are often present.     

The transverse spin-1 Ising model with random interactions

The phase diagrams of the transverse spin-1 Ising model with random interactions are investigated using a new technique in the effective field theory that employs a probability distribution within the framework of the single-site cluster theory based on the use of exact Ising spin identities. A model is adopted in which the nearest-neighbor exchange couplings are independent random variables distributed according to the law P(J_ij)=pδ(J_ij−J)+(1−p)δ(J_ij−αJ). General formulae, applicable to lattices with coordination number N, are given. Numerical results are presented for a simple cubic lattice. The possible reentrant phenomenon displayed by the system due to the competitive effects between exchange interactions occurs for the appropriate range of the parameter α.     

Spin treatment-based approach for electronic transport in paramagnetic liquid transition metals

A novel concept is proposed to calculate both the electrical resistivity and thermoelectric power (TEP) of liquid transition metals (Mn, Fe, Co and Ni) characterized by a paramagnetic state in the liquid phase. By contrast to a previous work (PRB64, 094202 (2001)), where the resistivity was calculated by treating separately the interactions between spin up and spin down using the Matthiessen rule, our current approach is based on two types of muffin tin potentials in the t-matrix, namely spin up and spin down. The resistivity is treated as the result of the interference of the two kinds of spin states of electrons including a cross-contribution. The calculated resistivity values agree reasonably well with the available experimental ones for all the metals considered. Moreover, the calculated TEP, as deduced from the slope of resistivity vs. energy, has been found to be positive for Mn and Fe but negative for Co and Ni. Besides that, this formalism for resistivity calculation may be generalized to a system that may exist in different atomic states. It is worth mentioning that this concept is analogous to the one used in the process of neutron scattering on a metal composed of multiple isotopes.