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1.
Y. Benmimoun A. Bouhemadou R. Khenata A. H. Reshak B. Amrani M. Ameri H. Baltache 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,61(2):165-171
The results of first-principles theoretical study of the structural,
electronic and optical properties of SrCl2 in its cubic structure, have
been performed using the full-potential linear augmented plane-wave method
plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this
approach both the local density approximation (LDA) and the generalized
gradient approximation (GGA) are used for the exchange-correlation (XC)
potential. Also we have used the Engel-Vosko GGA formalism, which optimizes
the corresponding potential for band structure calculations. We performed
these calculations with and without spin-orbit interactions. Including
spin-orbit coupling cause to lifts the triple degeneracy at Γ point
and a double degeneracy at X point. Results are given for structural
properties. The pressure dependence of elastic constants and band gaps are
investigated. The dielectric function, reflectivity spectra and refractive
index are calculated up to 30 eV. Also we calculated the pressure and volume
dependence of the static optical dielectric constant. 相似文献
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The structural and electronic properties of the ternary SixGe1?xC alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory within both local density approximation (LDA) and generalised gradient approximation (GGA). The calculated equilibrium lattice constants and bulk moduli are compared with previous results. The concentration dependence of the electronic band structure and the direct and indirect band gaps are investigated. Using the approach of Zunger and co-workers, the microscopic origins of the band gap bowing are investigated also. Moreover, the refractive index and the optical dielectric constant for SixGe1?xC are studied. The thermodynamic stability of the alloys of interest is investigated by means of the miscibility. This is the first quantitative theoretical prediction to investigate the effective masses, optical and thermodynamic properties for SixGe1?xC alloy, and still awaits experimental confirmations. 相似文献
4.
Shahriar Afandizadeh Mahmud Ameri Mohammad Hassan Mirabi Moghaddam 《Applied Mathematical Modelling》2011
In this paper, a new optimization method has been proposed for accident prediction non-linear models. This has been achieved by eliminating the Hessian matrix from the equation of optimal pace length in the gradient vector method. One advantage is that it is independent of the starting point in optimization processes and it provides convergence at the highest top as well. This method has been tested on an accident prediction model and its preference over the gradient vector method has been proven. 相似文献
5.
We prove that θ∗ as previously defined [Int. J. Contemp. Math. Sci. 5 (2010) 721] is the smallest equivalence relation such that the quotient structure R/θ∗ is a commutative fundamental ring. We also investigate some properties with respect to the commutative fundamental relation θ∗ on a hyperring R. 相似文献
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The effect of low-salinity (1000 to 5000?ppm) and intermediate-salinity (5000 to 40000?ppm) water (MgSO4, MgCl2, Na2SO4, CaCl2, NaCl and KCl) on asphaltene precipitation was investigated in this work. The results revealed that all brines intensify the amount of asphaltene precipitation. All cases exhibited initial downward trend followed by the upward trend for the amount of asphaltene precipitation with increasing the brine concentration. A similar trend was also observed for Interfacial Tension (IFT) between crude oil and brine in this study. IFT was tested for MgSO4, MgCl2, Na2SO4, CaCl2, NaCl and KCl brines with concentrations of 1000 to 40000?ppm. Finally, experimental results showed that an increase in volume of all brines in the mixture (brine +oil) led to increase and decrease of the asphaltene precipitation in low and intermediate salinity regions, respectively. 相似文献
8.
The capability of electrospray ionization-conventional ion mobility spectrometry (ESI–IMS) for direct analysis of the samples extracted by solid phase microextraction (SPME) was investigated and evaluated for the first time. To that end, an appropriate new desorption chamber was designed and constructed, resulting in the possibility of direct exposure of the SPME fiber to the electrospray solvent flow. Two different elution methods in dynamic and static modes were exhaustively investigated. The results indicated that the interface could help us to have an accurate and sensitive analysis without disturbing the electrospray process, in static elution method. Venlafaxine as a test compound was extracted from human urine and plasma by a convenient headspace SPME method. The positive ion mobility spectrum of the extracted drug was obtained and the analyte responses were calculated. The coupled method of SPME–ESI–IMS was comprehensively validated in terms of sensitivity, dynamic range, and recovery percentage. Finally, various real samples of human urine and plasma were analyzed, all verifying the feasibility and success of the proposed method for the easy routine analysis. 相似文献
9.
A. Bennadji M. Ameri D. Hachemane Y. Al-Douri I. Ameri D. Varshney C.H. Voon 《Chinese Journal of Physics (Taipei)》2017,55(2):386-399
Numerical calculations based on the full potential muffin-tin orbitals method (FP-LMTO) within the local density approximation (LDA) and the local spin-density approximation (LSDA) to investigate the structural, electronic and thermodynamic properties of filled skutterudite EuFe4Sb12 are presented. The electronic band structure and density of states profiles prove that this material is a conductor. The present investigation is also extended to the elastic constants, such as the bulk modulus B, anisotropy factor A, shear modulus G, young's modulus E, Poisson's ratio ν, and the B/G ratio with pressure in the range of 0–40 GPa. The sound velocities and Debye temperatures are also predicted from the above constants. The variations of the primitive cell volume, expansion coefficient α, bulk modulus B, heat capacity (Cp and Cv), Debye temperature θD, Helmholtz free energy A, Gibbs free energy G, entropy S, and internal energy U with pressure and temperature in the range 0–3000 K are calculated successfully. 相似文献
10.
The catalytic effect of manganese(II) on the oxidation of barium diphenylamine sulfonate (BDAS) with potassium bromate in sulfuric acid was studied. Progress of the reaction was monitored, spectrophotometrically, by measuring absorbance changes at 547.5 nm. A highly sensitive, selective and simple method was accordingly developed for the determination of trace amounts of Mn(II), with no need for a separation or pre‐concentration step. Effects of reaction time, concentration of reagents, temperature and ionic strength on the reaction rate were studied. In the optimized conditions, manganese could be determined in a range of 1 to 60 ng mL?1 with a detection limit of 0.2 ng mL?1. The proposed method was successfully applied to the determination of manganese in tea leaves. 相似文献