Ab initio study of the effect of thickness and epitaxial strain on the magnetic structure of NiMn freestanding films

The magnetic properties of tetragonal structure of stoichiometric NiMn alloy is investigated using density functional theory within the local spin density approximation. The system studied here, is a free standing film. The effect of thickness and epitaxial strain on the magnetic and structural properties is examined. It is found that while the magnetic moments of Mn surface atoms vary depending on the number of layers being odd (3.60 ${\mathrm{\mu }}_{\mathrm{B}}$) or even (3.55 ${\mathrm{\mu }}_{\mathrm{B}}$) the magnitude of the magnetic moment for surface Ni atoms is constant (0.11 ${\mathrm{\mu }}_{\mathrm{B}}$). By applying epitaxial strain on the slabs, it was observed, for the first time, that the magnetic phase of NiMn films changes from “A-type-like” ferrimagnetic for compressive strains to “G-type-like” ferrimagnetic for tensile strains.     

Comparison of Syndiotactic Polystyrene Morphology Obtained Via Heterogeneous and Homogeneous Polymerization with Metallocene Catalyst

Summary: Supported catalyst system for the slurry phase polymerization of styrene in toluene was prepared by the immobilization of 2-methylindenyltrichlorotitanium(2-MeIndTiCl₃) on silica and activation of this catalyst was performed by methylaluminoxane(MAO) in polymerization media. Homogeneous polymerization of styrene with 2-methylindenyltrichlorotitanium activated by MAO was performed in toluene. The morphology of obtained syndiotactic polystyrene (sPS) via heterogeneous and homhgeneous catalyst system was compared. Polymerization of styrene by homogeneous catalyst lead to formation of gel and resultant polymers presented a compact and dense texture while the global gelation do not occur with silica supported catalyst at different Ti/SiO₂ mol ratios and sPS was obtained as separated particles. Unlike to the homogeneous catalyst, obtained polymers showed a porous texture. Highly porous texture of sPS was obtained with Ti/SiO₂ = 0.5% mol ratio.     

The alternative Legendre Tau method for solving nonlinear multi-order fractional differential equations

In this paper, the alternative Legendre polynomials (ALPs) are used to approximate the solution of a class of nonlinear multi-order fractional differential equations (FDEs). First, the operational matrix of fractional integration of an arbitrary order and the product operational matrix are derived for ALPs. These matrices together with the spectral Tau method are then utilized to reduce the solution of the mentioned equations into the one of solving a system of nonlinear algebraic equations with unknown ALP coefficients of the exact solution. The fractional derivatives are considered in the Caputo sense and the fractional integration is described in the Riemann-Liouville sense. Numerical examples illustrate that the present method is very effective for linear and nonlinear multi-order FDEs and high accuracy solutions can be obtained only using a small number of ALPs.     

Bragg prism monochromator and analyser for super ultra-small angle neutron scattering studies

We have designed, fabricated and operated a novel Bragg prism monochromator-analyser combination. With a judicious choice of the Bragg reflection, its asymmetry and the apex angle of the silicon single crystal prism, the monochromator has produced a neutron beam with sub-arcsec collimation. A Bragg prism analyser with the opposite asymmetry has been tailored to accept a still sharper angular profile. With this optimized monochromator-analyser pair, we have attained the narrowest and sharpest neutron angular profile to date. At this facility, we have recorded the first SUSANS spectra spanning wave vector transfers Q ～ 10^?6 Å^?1 to characterize samples containing agglomerates up to tens of micrometres in size.     

Excited-state forces within a first-principles Green's function formalism

We present a new first-principles formalism for calculating forces for optically excited electronic states using the interacting Green's function approach with the GW Bethe-Salpeter-equation method. This advance allows for efficient computation of gradients of the excited-state Born-Oppenheimer energy, allowing for the study of relaxation, molecular dynamics, and photoluminescence of excited states. The approach is tested on photoexcited carbon dioxide and ammonia molecules, and the calculations accurately describe the excitation energies and photoinduced structural deformations.     

Excitonic effects and optical spectra of single-walled carbon nanotubes

Many-electron effects often dramatically modify the properties of reduced dimensional systems. We report calculations, based on an ab initio many-electron Green's function approach, of electron-hole interaction effects on the optical spectra of small-diameter single-walled carbon nanotubes. Excitonic effects qualitatively alter the optical spectra of both semiconducting and metallic tubes. Excitons are bound by approximately 1 eV in the semiconducting (8,0) tube and by approximately 100 meV in the metallic (3,3) tube. These large many-electron effects explain the discrepancies between previous theories and experiments.     

A Generalization of Ritz-Variational Method for Solving a Class of Fractional Optimization Problems

This paper presents an approximate method for solving a class of fractional optimization problems with multiple dependent variables with multi-order fractional derivatives and a group of boundary conditions. The fractional derivatives are in the Caputo sense. In the presented method, first, the given optimization problem is transformed into an equivalent variational equality; then, by applying a special form of polynomial basis functions and approximations, the variational equality is reduced to a simple linear system of algebraic equations. It is demonstrated that the derived linear system has a unique solution. We get an approximate solution for the initial optimization problem by solving the final linear system of equations. The choice of polynomial basis functions provides a method with such flexibility that all initial and boundary conditions of the problem can be easily imposed. We extensively discuss the convergence of the method and, finally, present illustrative test examples to demonstrate the validity and applicability of the new technique.     

Context-based competition strategy and performance analysis with fixed-sum outputs: an application to banking sector

In the prior literature on performance measurement of firms with fixed-sum outputs, an equilibrium-efficient frontier is constructed. This paper shows that a single equilibrium-efficient frontier needs a significant trade-off between efficient and inefficient firms, and this may be impossible in practical applications. We develop a data envelopment analysis (DEA) model to construct multiple equilibrium-efficient frontiers in the presence of fixed-sum outputs. The approach uses context-dependent DEA that refers to a DEA approach where a set of firms are assessed against a particular assessment context. Numerical examples are used to illustrate the applicability of the approach.