Search results for: M. Harmel

Authors: M. Harmel, H. Khachai

Abstract:

The first principles within the full potential linearized augmented plane wave (FP-LAPW) method were applied to study the structural and electronic properties of cubic perovskite-type compounds BiAlO3 and BiGaO3. The lattice constant, bulk modulus, its pressure derivative, band structure and density of states were obtained. The results show that BiGaO3 should exhibit higher hardness and stiffness than BiAlO3. The Al–O or Ga–O bonds are typically covalent with a strong hybridization as well as Bi–O ones that have a significant ionic character. Both materials are weakly ionic and exhibit wide and indirect band gaps, which are typical of insulators.

Keywords: DFT, Ab initio, electronic structure, Perovskite structure, ferroelectrics

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Authors: Nassima Behidj-Benyounes, Thoraya Dahmene, Nadjiba Chebout

Abstract:

This work examines the study of the antimicrobrial effect of alkaloids extracted from the seeds of Peganum harmala L (Zygophyllaceae). This natural substance is extracted by using different solvents (aqueous, ethanolic, and hexane). The evaluation of the antimicrobial activity has only dealt with alkaloids. The antimicrobial effect of alkaloids is evaluated on several microorganisms. It has been tested on eight bacterial strains. The extract has been studied by using two yeasts. Finally, three molds have been studied. It should be noted that these agents are characterized by a high frequency of contamination and pathogenicity. Through this study, we note that Staphylococcus aureus, Saccharomyces cerievisae and E. coli are very sensitive in respect of the ethanol extract. Pseudomonas aerogenosa and Penicillium sp. are resistant to this extract. The other microorganisms are moderately sensitive. The study of the antimicrobial activity of different extracts of the Harmel has shown an optimal activity with the ethanol extract.

Keywords: Peganum harmala L., seeds, alkaloids, bacteria, fungi, yeast, antimicrobial activity

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Authors: M. Khalfa, H. Khachai, F. Chiker, K. Bougherara, R. Khenata, G. Murtaza, M. Harmel

Abstract:

A theoretical study of structural, elastic, electronic and thermodynamic properties of Fe2VX, (with X = Al and Ga), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals method. For exchange and correlation potential we used both generalized-gradient approximation (GGA) and local-density approximation (LDA). Our calculated ground state properties like as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA approximation, and these results agree very well with the available experimental and theoretical data. Further, prediction of the thermal effects on some macroscopic properties of Fe2VAl and Fe2VGa are given in this paper using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K.

Keywords: full Heusler, FP-LAPW, electronic properties, thermal properties

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Authors: Meriem Harmel, Houari Khachai

Abstract:

We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

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Authors: Harmel Meriem

Abstract:

The optoelectronic properties and high power conversion efficiency make lead halide perovskites ideal material for solar cell applications. However, the toxic nature of lead and the instability of organic cation are the two key challenges in the emerging perovskite solar cells. To overcome these challenges, we present our study about finding potential alternatives to lead in the form of A2BX6 perovskite using the first principles DFT-based calculations. The highly accurate modified Becke Johnson (mBJ) and hybrid functional (HSE06) have been used to investigate the Main Document Click here to view linked References to optoelectronic and thermoelectric properties of A2PdBr6 (A = K, Rb, and Cs) perovskite. The results indicate that different A-cations in A2PdBr6 can significantly alter their electronic and optical properties. Calculated band structures indicate semiconducting nature, with band gap values of 1.84, 1.53, and 1.54 eV for K2PdBr6, Rb2PdBr6, and Cs2PdBr6, respectively. We find strong optical absorption in the visible region with small effective masses for A2PdBr6. The ideal band gap and optimum light absorption suggest Rb2PdBr6 and Cs2PdBr6 potential candidates for the light absorption layer in perovskite solar cells. Additionally.

Keywords: soler cell, double perovskite, optoelectronic properties, ab-inotio study

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Authors: Meriem Harmel, Houari Khachai

Abstract:

The full potential linearized augmented plane wave (FP-LAPW)method within density functional theory is applied to study, for the first time, the structural and electronic properties of CaFI and to compare them with CaFCl and CaFBr, all compounds belonging to the tetragonal PbFCl structure group with space group P4/nmm. We used the generalized gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy and also the Engel– Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Ground state properties such as the lattice parameters, c/a ratio, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are calculated, as well as the optimized internal parameters, by relaxing the atomic position in the force directions. The variations of the calculated interatomic distances and angles between different atomic bonds are discussed. CaFCl was found to have a direct band gap at whereas CaFBr and BaFI have indirect band gaps. From these computed bands, all three materials are found to be insulators having band gaps of 6.28, 5.46, and 4.50 eV, respectively. We also calculated the valence charge density and the total density of states at equilibrium volume for each compound. The results are in reasonable agreement with the available experimental data.

Keywords: DFT, matlockite, structural properties, electronic structure

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Authors: Austin P. Hopkins, R. Daren Harmel, Jim A Ippolito, P. J. A. Kleinman, D. Sahoo

Abstract:

Field-scale runoff and water quality data are critical to understanding the fate and transport of nutrients applied to agricultural lands and minimizing their off-site transport because it is at that scale that agricultural management decisions are typically made based on hydrologic, soil, and land use factors. However, regional influences such as precipitation, temperature, and prevailing cropping systems and land use patterns also impact nutrient runoff. In the present study, the recently-updated MANAGE (Measured Annual Nutrient loads from Agricultural Environments) database was used to conduct an ecoregion-level analysis of nitrogen and phosphorus runoff from agricultural lands in the North America. Specifically, annual N and P runoff loads for cropland and grasslands in North American Level II EPA ecoregions were presented, and the impact of factors such as land use, tillage, and fertilizer timing and placement on N and P runoff were analyzed. Specifically we compiled annual N and P runoff load data (i.e., dissolved, particulate, and total N and P, kg/ha/yr) for each Level 2 EPA ecoregion and for various agricultural management practices (i.e., land use, tillage, fertilizer timing, fertilizer placement) within each ecoregion to showcase the analyses possible with the data in MANAGE. Potential differences in N and P runoff loads were evaluated between and within ecoregions with statistical and graphical approaches. Non-parametric analyses, mainly Mann-Whitney tests were conducted on median values weighted by the site years of data utilizing R because the data were not normally distributed, and we used Dunn tests and box and whisker plots to visually and statistically evaluate significant differences. Out of the 50 total North American Ecoregions, 11 were found that had significant data and site years to be utilized in the analysis. When examining ecoregions alone, it was observed that ER 9.2 temperate prairies had a significantly higher total N at 11.7 kg/ha/yr than ER 9.4 South Central Semi Arid Prairies with a total N of 2.4. When examining total P it was observed that ER 8.5 Mississippi Alluvial and Southeast USA Coastal Plains had a higher load at 3.0 kg/ha/yr than ER 8.2 Southeastern USA Plains with a load of 0.25 kg/ha/yr. Tillage and Land Use had severe impacts on nutrient loads. In ER 9.2 Temperate Prairies, conventional tillage had a total N load of 36.0 kg/ha/yr while conservation tillage had a total N load of 4.8 kg/ha/yr. In all relevant ecoregions, when corn was the predominant land use, total N levels significantly increased compared to grassland or other grains. In ER 8.4 Ozark-Ouachita, Corn had a total N of 22.1 kg/ha/yr while grazed grassland had a total N of 2.9 kg/ha/yr. There are further intricacies of the interactions that agricultural management practices have on one another combined with ecological conditions and their impacts on the continental aquatic nutrient loads that still need to be explored. This research provides a stepping stone to further understanding of land and resource stewardship and best management practices.

Keywords: water quality, ecoregions, nitrogen, phosphorus, agriculture, best management practices, land use

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