Half-metallic ferromagnetism in cubic perovskite type NdInO3

ABSTRACT

Based on the full-potential linearised augmented plane wave plus local orbitals (FP-L/APW?+?lo) method within the density functional theory (DFT), the structural, electronic, and magnetic calculations of the cubic oxide perovskite NdInO₃ compound have been done under the generalised gradient approximation (GGA). The exchange and correlation (XC) potential is defined as GGA framework in the analyses of structural properties, while both GGA and GGA?+?U (U is the Hubbard correlation term) approximations are taken to treat the electronic and magnetic properties. It is found that ferromagnetic (FM) configuration is reported as the most stable ground state of the cubic NdInO₃ material; however, the equilibrium lattice parameters such as lattice constant (a₀ ), bulk modulus (B₀ ), its first-pressure derivative (B’), and the minimum of total energy (E₀ ) are given in paramagnetic (PM), ferromagnetic (FM), and anti-ferromagnetic (AFM) states. The spin-polarized electronic structure calculations (band structure and density of states) of the cubic oxide perovskite NdInO₃ compound verify the half-metallic feature due to the spin-up case which has the metallic nature, whereas the spin-down case presents the semiconducting character. Moreover, the magnetic properties show the integer value of the total magnetic moment for the studied compound (3μ_B ), where it is manly contributed by Nd atoms with apparition of weak local magnetic moments in non magnetic In and O sites.     

Assessment of the NM-Lines Sensitivity for Measurement Errors

In this work we investigate the sensitivity of the recently proposed NM-lines technique with respect to the error in the angle measurement in comparison with the conventional M-lines technique. The obtained results show that the NM-lines technique allows us to reduce the effect of the measurement errors and thus obtain better results for a given angular resolution.     

Synthesis,characterization, and antimicrobial studies of some palladium complexes with an octamethyl tetraazacyclotetradecadiene ligand and isomers of its reduced form

Biologically important tetraaza-macrocyclic ligand 3,10-C-meso-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene dihydroperchlorate, Me₈[14]diene·2HClO₄ (L₁·2HClO₄) was synthesized by the condensation of 1,2-diaminopropane with acetone in presence of quantitative amount of HClO₄ and three isomeric ligands designated as L_A, L_B and L_C were separated by the reduction of L₁·2HClO₄ with NaBH₄ and fractional crystallization from xylene. The nitrato, nitro, bromido, and iodido complexes of palladium with diene ligand L₁ were prepared by the interaction of L₁·2HClO₄ with K₂[Pd(NO₃)₄], K₂[Pd(NO₂)₄], K₂[PdBr₄], and K₂[PdI₄] (prepared by the reactions with PdCl₂ with KNO₃, KNO₂, KBr, and KI, respectively), respectively. The bromide and iodido complexes of L_A were prepared by the axial substitution reactions with [PdL_ACl₂]Cl₂. By contrast, similar complexes of other isomeric ligands L_B and L_C were prepared by axial addition reactions of [PdL^?][PdCl₄] (L′?=?L_B or L_C) with KBr and KI, respectively. The complexes were characterized on the basis of elemental analysis: IR, ¹H-NMR, UV–Vis spectroscopic analysis, and magnetic and molar conductivity data. The antifungal and antibacterial activities of these compounds have been studied against some phyto-pathogenic fungi and bacteria.     

On Romanovski–Jacobi polynomials and their related approximation results

The aim of this article is to present the essential properties of a finite class of orthogonal polynomials related to the probability density function of the F -distribution over the positive real line. We introduce some basic properties of the Romanovski–Jacobi polynomials, the Romanovski–Jacobi–Gauss type quadrature formulae and the associated interpolation, discrete transforms, spectral differentiation and integration techniques in the physical and frequency spaces, and basic approximation results for the weighted projection operator in the nonuniformly weighted Sobolev space. We discuss the relationship between such kinds of finite orthogonal polynomials and other classes of infinite orthogonal polynomials. Moreover, we derive spectral Galerkin schemes based on a Romanovski–Jacobi expansion in space and time to solve the Cauchy problem for a scalar linear hyperbolic equation in one and two space dimensions posed in the positive real line. Two numerical examples demonstrate the robustness and accuracy of the schemes.     

Synthesis and Characterization of Niobium Substituted Hexagonal Tungsten Bronzes

Alkali metal tungsten bronzes, M_xWO₃, and its niobium substituted forms, M_xNb_yW_1‐yO₃, have been prepared with M = K and Rb and nominal compositions of x = 0.20, 0.25, 0.30 and 0.0 ≤ y ≤ 0.20 at temperatures between 600 and 900?C. The X‐ray powder patterns reveal that single phases of niobium substituted hexagonal tungsten bronze (HTB) can be prepared for x = 0.2, y ≤ 0.05 ; x = 0.25, y ≤ 0.125 and x = 0.3, y ≤ 0.15. Investigations of the optical reflectivity and the infrared absorption of Rb_0.3Nb_yW_1‐yO₃ indicate a decreasing concentration of free carrier with increasing niobium content.     

Applications involving oxidation with ethanolic iodine. Rapid potentiometric method for some reductants

Rapid potentiometric method was adopted for the determination of small amounts of hexacyanoferrate(II), thiosulfate, thiocyanate, and ascorbic acid, based on oxidation with ethanolic iodine at different pH values and subsequently titration of iodide with mercury(II) using silver amalgam as indicator electrode. The potential breaks at the vicinity of the endpoints were sharp enough for their accurate detection. The method provides for accurate determination of small amounts of some reductants of analytical importance.     

Stability studies of a prostaglandin derivative of the subgroup E2 in pharmaceutical preparations

Summary Stability studies of a PGE₂-descendant as pure substance, in solid, liquid and semisolid preparations is performed using thin-layer chromatography (TLC) and high-performance liquid chromatography (HPLC).The extraction of the active ingredient from the pharmaceutical preparations is performed in a fully automated, electronically controlled extraction apparatus within 2–10 min.Using TLC the PGE₂-descendant = UV-inactive substance must be converted (KOH solution, heat) into PGB₂-descendant so that it can be measured at _max=280 nm. TLC was carried out on silica gel 60 F₂₅₄ and the spot was directly measured on the plates by a chromatogram spectrophotometer using the reflection method. For HPLC a column of lichrosorb RP18 or Bondaback C₁₈ was used. Mobile phases used were methanol-water-tetrabutylammonium-perchlorate for the first column and methanol-n-butanol-glacial acetic acid-water for the second column. The stability of PGE₂-descendant was investigated in pure substance, vaginal tablets, powder mixtures, alcoholic aqueous solution, vaginal suppository and in freeze-dried ampoules. The examined preparations were stored at temperatures between 4°C and 60°C and were investigated within certain periods. It was found that the described analytical methods are suitable for the stability studies of this drug as they enable the separation of PGA₂-descendant and PGB₂-descendant, which occur as degradation products from PGE₂-descendant.The prediction of the stability studies of PGE₂-descendant indicated that this drug is unstable as well in pure substance as in pharmaceutical preparations. It was decomposed after short time even at room temperature to PGA₂-descendant and PGB₂-descendant.

---

Stabilitätsuntersuchungen eines Prostaglandin-Derivats der Untergruppe E₂ in pharmazeutischen Zubereitungen

     

Colorimetric Estimation of Melatonin in Pharmaceutical Formulations

 Three simple and sensitive colorimetric methods (A–C) for the determination of melatonin in bulk samples and in pharmaceutical formulations are described. They are based on the formation of coloured species by reaction of ninhydrin with the drug (method A, λ_max 397 nm) by oxidation of the indol moiety in melatonin with potassium persulphate (method B, λ_max 450 nm) or by reduction of osmium (VIII) (method C, λ_max 516 nm). Regression analysis of Beer-Lambert plots showed good correlations in concentration ranges between 0.8–14.2, 70.0–140.0 and 2.0–40.0 μg/mL for methods A, B and C, respectively. The molar absorptivity, Sandell sensitivity and detection limit were calculated. For more accurate analysis, Ringbom optimum concentration ranges were calculated. The validity of the proposed methods was tested by analysing pharmaceutical formulations containing melatonin. The relative standard deviations were ≤ 0.95% with recoveries 99.0–101.33%. Received October 20, 1999. Revision February 10, 1999.     

A fractional‐order Jacobi Tau method for a class of time‐fractional PDEs with variable coefficients

This paper presents a shifted fractional‐order Jacobi orthogonal function (SFJF) based on the definition of the classical Jacobi polynomial. A new fractional integral operational matrix of the SFJF is presented and derived. We propose the spectral Tau method, in conjunction with the operational matrices of the Riemann–Liouville fractional integral for SFJF and derivative for Jacobi polynomial, to solve a class of time‐fractional partial differential equations with variable coefficients. In this algorithm, the approximate solution is expanded by means of both SFJFs for temporal discretization and Jacobi polynomials for spatial discretization. The proposed tau scheme, both in temporal and spatial discretizations, successfully reduced such problem into a system of algebraic equations, which is far easier to be solved. Numerical results are provided to demonstrate the high accuracy and superiority of the proposed algorithm over existing ones. Copyright © 2015 John Wiley & Sons, Ltd.