KARIM Bouferrache

أحمد صياد

CoX2S4(X=Ni,Cr)دراسة الخصائص البنيوية والمغناطسية والالكتروضوئية للمواد السبينالية

جباري رفيقة

MgX2Se4(X=Er,Tm)دراسة الخصائص البنيوية والمغناطسية والالكتروضوئية للمواد السبينالية

بوراس محمد

هاملتوني فعال ذو كتلة وكمون خطي متعلق بالموضع في وصلة غير متجانسة

بن لشهب يمينة

هاميلتوني معمم مع حاجز مستطيل مضاعف لكل من الكمون والكتلة المتعلقة بالموضع

By first-principles calculations with density functional theory and a pseudopotential approach, the structural, electronic, and optical properties of the anhydrous 4C16H10Br2O2 Bis (2-Bromobenzoyl) Methane crystals in Pbnc (N°60) and P21/c (N°14) space group are investigated. All computations are determined by a generalized gradient approximation, local density approximation and an ultra-soft pseudopotential. The calculated equilibrium parameters are in good agreement with their available experimental data. This calculation shows that the GGA/PW91 functional overestimate the lattice constant, unlike the LDA/CA-PZ. The Br–C bond distance of 1.856 (1.902) Å is comparable with experimental value of 1.901 (1.896) Å in Pbnc (P21/c) space groups. The direct band gap nature is obtained for both space groups Pbnc and P21/c, since the maximum of the valence band and the minimum of the conduction band are both situated at the YA center.

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MohamedAmine GHEBOULI , karim BOUFERRACHE , R. Boudissa, Z. Zerrougui, , (2023-12-05), Prediction study of structural, electronic and optical properties of 4C 16 H 10 Br 2 O 2 Bis (m-bromobenzoyl) methane crystals, Biochemistry and Biophysics Reports, Vol:37, Issue:, pages:101601, Elsevier

The fully spin-polarized Quaternary Heusler alloys CoFeXAs (X = Cr, Mn, and V) exhibit half-metallic stability along with a low direct band gap, high ultraviolet light absorption, significant spin polarization, According to the Slater-Pauling rule, CoFeCrAs, CoFeMnAs, and CoFeVAs display integer magnetic moments of 4 μB, 5 μB, and 3 μB, respectively. The minimal energy configuration favors the type I CoFeVAs alloy over the type III CoFeCrAs and CoFeMnAs alloys. In the case of CoFeCrAs and CoFeMnAs alloys, there is no minority-spin band gap near the Fermi level, indicating their classification as direct Г–Г band gap semiconductors. The strong hybridization of three-dimensional Co, Fe, and Mn atoms, with minimal input from V and As atoms, is evident. Parallel magnetic moments in Co, Fe, Cr, and Mn lead to ferromagnetic interactions, imparting ferromagnetic characteristics to these elements.

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karim BOUFERRACHE , ,(2023-12-02), The structural properties optoelectronic characteristics and magnetic behaviour of CoFeMtAs quaternary Heusler alloys(Mt standing Mn,Cr andV),the 1st National Conference on Physics and it's Applications,Higher normal school Bousaada

The crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M = Se, Sn, Te and Ti) cubic double perovskites are studied within GGA, GGA-mBJ and EV-GGA functionals. The M − Cl bond lengths are shorter and especially in Cs2TiCl6 double perovskite, which reflects the strong interaction between M and Cl atoms and this is correlated with its better chemical stability. The negativity of formation energy and Helmholtz free energy and no imaginary phonon modes throughout the Brillouin zone confirm the thermal, thermodynamic and dynamical stability of these double perovskites. Semiconductors Cs2MCl6 (M = Se, Sn, Te and Ti) double perovskites with flat conduction and valence bands, and an indirect band gap are p-type carriers. A high Seebeck coefficient, adequate ZT values ​​and non-toxicity make these compounds attractive for thermoelectric applications at high temperature and spintronic technology. The empty first conduction band corresponds to their band gap, and the transition occurs from Cl-p to (Se-p, Sn-p, Te-p and Ti-d). The high static dielectric constant and the intense peak of the real part in the ultraviolet energy range favor less the recombination rate of charge carriers and their use in optoelectronic devices. The indirect band gap, high absorption in ultraviolet energy, high static refractive index make these cubic double perovskites as ideal materials for solar cell applications.

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karim BOUFERRACHE , , (2023-11-25), Crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M = Se, Sn, Te and Ti) cubic double perovskites, Results in Physics, Vol:56, Issue:, pages:107138, Elseiver

In the pursuit of sustainable porcelain production, this research examines the potential of using recovered automotive glass as a substitute for traditional feldspar, specifically feldspar imported from Spain. Porcelain samples were sintered at different temperatures and with varied proportions of automotive glass. The crystalline phases formed post-sintering were determined through X-ray diffraction and quantified by dissolving the porcelain in concentrated hydrofluoric acid. Results revealed that the inclusion of automotive glass, owing to its dissolved oxide content, accelerated the porcelain melting process and led to an increase in the vitreous phase. Notably, anorthite phases became dominant and mullite formation was evident at 1100 °C, stabilizing in samples G00 and G10, and then increasing at 1200 °C due to the emergence of secondary mullite. This secondary mullite forms from the residual silica after the …

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karim BOUFERRACHE , , (2023-11-22), Effect of temperature and glass content on crystalline phases in porcelain sintered with recovered automotive glass, Heliyon, Vol:9, Issue:12, pages:122, Elsevier

The Quaternary Heusler alloys CoFeXAs (X = Cr, Mn and V) fully spin-polarized with half-metallic stability, show low direct band gap, high absorption in the ultraviolet light, high spin polarization and adequate Seebeck coefficient. CoFeCrAs, CoFeMnAs and CoFeVAs have an integer magnetic moment of 4 μB, 5 μB and 3 μB according to the Slater-Pauling rule. The obtained minimal energy favors the type I CoFeVAs alloy over the type III CoFeCrAs and CoFeMnAs alloys. For CoFeCrAs and CoFeMnAs alloys, there is no band gap close to the Fermi level in the minority-spin, suggesting that they are direct Г–Г band gap semiconductors. Three-dimensional Co, Fe, and Mn atoms hybridized strongly, with little input from V and As atoms. Co, Fe, Cr, and Mn all have parallel magnetic moments, which results in ferromagnetic interactions between these atoms and gives these elements their ferromagnetic character.

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karim BOUFERRACHE , , (2023-11-16), Structural stability, opto-electronic, magnetic and thermoelectric properties of half-metallic ferromagnets quaternary Heusler alloys CoFeXAs (X= Mn, Cr and V), Solid State Communications, Vol:141, Issue:, pages:115366, Pergamon

The main objective of this research is the explanation of the replacement of feldspar limestone imported from Spain with recycled automotive glass, in order to reduce waste and promote environmental sustainability. Details and efforts of making porcelain ceramics from local raw materials such as quartz, kaolin and glass are also given. Replacing the feldspar with reclaimed automotive glass shows the effect of the Na2O and CaO solvents contained in the glass on the sintering and crystallization of the studied porcelain. The results showed that the added glass contributes to the reduction of the density and the acceleration of the sintering process, by occupying the sites of the open spaces, observed in the samples not containing feldspars. By reaching a nonporous ratio at a temperature of 1000∘C, the melting of the material is accelerated due to the dissolved oxides it contains, in addition to the linear shrinkage rate …

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karim BOUFERRACHE , A. Djemli, H. Belhouchet,, A. Faci, M. A. Ghebouli, , (2023-10-13), Sustainable porcelain ceramics production using local raw materials and recycled automotive glass, Modern Physics Letters B, Vol:7, Issue:, pages:2450064, World Scientific Publishing Company

Structural, elastic, mechanical and electronic properties of pure and zinc-doped SrTiO3 at the concentration in the range (1–10%) are studied by first-principles calculations. The structural parameters of synthesized compounds agree well with the standard data depicting the growth of stable compounds. A slight obvious increase in the lattice constant of 3.9245Å is observed in Zn-doped SrTiO3 due to the deviation of the atomic radii of Zn and Ti. Elastic constants and mechanical parameters of SrTiO3 are closer to their available theoretical and experimental data. The investigated compounds exhibit brittle behavior for all Zn ratios. The doping zinc concentration reduces the indirect band gap value. The doping concentration 2%, gives a band gap value closer to the experimental one. The band gap of pure SrTiO3 is 1.827eV and after doping with Zn for concentration from 1% to 10%, the optimized values are 1.970, 1.886, 1.802, 1.718, 1.635, 1.552, 1.470, 1.389, 1.310, 1.231 and 1.154eV.

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karim BOUFERRACHE , , (2023-08-14), Structural, elastic, mechanical and optoelectronic properties of zinc-doped SrTiO3 perovskite compounds, Modern Physics Letters B, Vol:100, Issue:50, pages:2350200, World Scientific Publishing Company

All studied properties of FeX (X = Pt, Pd) in austenitic and martensitic phases are investigated within Local Spin Density Approximation as exchange functional. The structural parameters at equilibrium for ferromagnetic tetragonal FePt and FePd a = 3.911 Å, c = 3.842 Å and a = 3.816 Å, c = 3.736 Å, and the lattice constant for ferromagnetic cubic FePt and FePd a = 4.9304 Å and a = 4.905 Å agree well with their available theoretical and experimental data. FePd and FePt formation enthalpy of the martensitic phase was −12625.73 eV and −39414.97 eV, while in the austenitic phase it was −12625.33 eV and −39413.97 eV. The rock-salt FePd (tetragonal FePt) is more stable than tetragonal FePd (rock-salt FePt). For both compounds, the anisotropy is more pronounced in the martensitic phase.

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karim BOUFERRACHE , Z Zerrougui,, , (2023-07-01), Study of structural, elastic, mechanical, electronic and magnetic properties of FeX (X= Pt, Pd) austenitic and martensitic phases, Solid State Sciences, Vol:141, Issue:, pages:107211, Elsevier Masson

Ab-initio simulations based on density functional theory as contained in the WIEN2k code using GGA, GGA+U, and mBJ approximations were used to perform the calculations. The energy of cohesion is minimal for FeMnCrSb, indicating that it is the most stable structure, with a lattice constant of 5.95 Å and 6.2184 Å for GGA and GGA+U. The ferromagnetic state is less stable than ferrimagnetic states in all studied quaternary Heusler. All the band structures are metallic, with the exception of the spin up case using GGA+U and mBJ approaches, where the semiconducting character is predicted. The amount of absorption and band gap validates the candidature of CoFeCrAl, CoFeMnSi, CoMnCrSi, and FeMnCrSb as absorber materials for photovoltaic devices. The high values of 0.8, 0.9, 0.95 and 1 for figure of merit (ZT) at 300 K were obtained for CoFeMnSi, CoFeCrAl, CoMnCrSi, and FeMnCrSb allowing their use in spintronic and thermo- electric applications. The resistivity of studied quaternary alloys is little sensitive to the tem- perature, while the electronic conductivity and power factor are proportional to the temperature.

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karim BOUFERRACHE , karim BOUFERRACHE , , (2023-01-03), Stability, electronic band structure, magnetic, optical and thermoelectric properties of CoXCrZ (X = Fe, Mn and Z = Al, Si) and FeMnCrSb quaternary Heusler, Chinese Journal of Physics 5.8 CiteScore, Vol:81, Issue:81, pages:303, ELSEVIER

Ab-initio simulations based on density functional theory as contained in the WIEN2k code using GGA, GGA+U, and mBJ approximations were used to perform the calculations. The energy of cohesion is minimal for FeMnCrSb, indicating that it is the most stable structure, with a lattice constant of 5.95 Å and 6.2184 Å for GGA and GGA+U. The ferromagnetic state is less stable than ferrimagnetic states in all studied quaternary Heusler. All the band structures are metallic, with the exception of the spin up case using GGA+U and mBJ approaches, where the semiconducting character is predicted. The amount of absorption and band gap validates the candidature of CoFeCrAl, CoFeMnSi, CoMnCrSi, and FeMnCrSb as absorber materials for photovoltaic devices. The high values of 0.8, 0.9, 0.95 and 1 for figure of merit (ZT) at 300 K were obtained for CoFeMnSi, CoFeCrAl, CoMnCrSi, and FeMnCrSb allowing their use in spintronic and thermo- electric applications. The resistivity of studied quaternary alloys is little sensitive to the tem- perature, while the electronic conductivity and power factor are proportional to the temperature.

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karim BOUFERRACHE , karim BOUFERRACHE , , (2023-01-03), Stability, electronic band structure, magnetic, optical and thermoelectric properties of CoXCrZ (X = Fe, Mn and Z = Al, Si) and FeMnCrSb quaternary Heusler, Chinese Journal of Physics 5.8 CiteScore, Vol:81, Issue:81, pages:303, ELSEVIER

The functionals mBJ-LDA and mBJ-GGA result in high band gaps. BiGaO3 contains covalent bonds due to the mixing of O 2p states with the Bi and Ga s,p states. The Bi breadth PDOS was obviously less in the valence band region compared to Ga and O, with fewer peaks than there were for Ga and consequently Ga-O hybridization is more powerful than Bi-O hybridization. All optical spectra obtained by using mBJ-GGA and EV-GGA approaches have the same profile. At the same energy as the indirect M-X band gap values of 2.24 and 2.56 eV for EV-GGA and mBJ-GGA, the imaginary component reaches non-zero magnitude. The increase in temperature from 300 to 800 K reduces the Seebeck coefficient in BiGaO3 from (3000 to 1500) μV/K. As p-type and n-type ZT have similar values, BiGaO3 has the same thermoelectric efficiency whether it is p-type or n-type.

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karim BOUFERRACHE , , (2022-05-10), The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties, Chemical Physics Impact, Vol:5, Issue:4, pages:100110, Elsiver

The objective of this work concerns the enrichment of the base of exactly solvable spatially variable potentials and masses of the Schrödinger equation, and to give a tool for the analysis of transport phenomenon in semiconductor heterostructures. That became essential for the prediction of the performances of these new materials. In these materials, the effective mass of the charge carriers depends on the position. Then the problem of the choice of the generalized hamiltonian with position-dependent mass is posed. We study a one-dimensional system with trapezoidal potential and mass barriers to surround the hamiltonian suggested by Von Roos: We have calculated the wave’s functions resulting from the generalized Schrödinger equation for various shapes of position-dependent potentials and masses. We have deducted the transmission and reflection coefficients. And afterward, we study the influence of the choice of the ambiguity parameters and used in the literature on the behavior of the transmission coefficients according to energy.

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karim BOUFERRACHE , ,(2021), Calculation of the transmission coefficients for a trapezoidal barrier in potential and in mass for the Hamiltonian generalized to masses depending on the position,séminaire international sur les sciences de la matiere (physique et chimie) organisé par Algerian Journal of Engineering, Architecture and Urbanism le 17 et 18 Septembre 2021,Université USTO, Bir El Djir, Oran

he structural, electronic and optical properties of CuGaX2(X=S,Se) crystals with a chalcopyrite structure were investigated using first principles projector augmented wave (PAW) method with the PBE-GGA functional and the modified Becke-Johnson (mBJ) potential including the The results show finite band gaps in all the compounds with mBJ found to have indirect band gaps, and the tellurides are effective direct band-gap semiconductors. The calculated optical quantites using mBJ and SOC show low energy loss and reflectivity, and high absorption capability in the infrared and visible regions for CuGaX2(X=S,Se) which suggest potentials of using these compounds for solar cell applications.

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karim BOUFERRACHE , ,(2020-09-03), the study of electronic and opticl proprties of ternary semiconductors CuGaX2(X=S,Se),CNTEA1-2020,university of m'sila

We report ab initio investigation of structural, electronic, magnetic and optical properties of the NiFe 2 O 4 compound. Hubbard parameters are computed for both Ni and Fe atoms. Employing generalized gradient approximation (GGA) and GGA+ U approximations and taking into consideration four possible types of atomic arrangements, we identify the most stable structural–magnetic configuration of the system. Interestingly, the inverse spinel NiFe 2 O 4 compound is found to exhibit a ferrimagnetic structure. The ground state structural lattice parameters and the interatomic distances of spinel NiFe 2 O 4 compound are computed. Furthermore, band structure calculations demonstrate that NiFe 2 O 4 compound exhibits large band gaps in both spin configurations with a large magnetic moment. Energetically, ferrite nickel favors the inverse spinel phase in which Fe and Ni cations in either octahedral or tetrahedral sites …

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karim BOUFERRACHE , , (2020), Electronic structure, magnetic and optic properties of spinel compound NiFe2O4, Semiconductor Science and Technology, Vol:35, Issue:9, pages:095013, IOP Publishing

Cation disorder in cobalt ferrite spinels have significant effects on its electronic, magnetic and optic behavior. The cations inversion effect between tetrahedral (T d) and the octahedral (O h) positions on electronic and magnetism in Co 1− y Fe y (Co y Fe 2− y) O 4 with 0≤ y≤ 1 cobalt ferrites is reported. It is found that cobalt ferrites exhibit strong ferrimagnetic ordering between both sites (O h) and (T d). In addition, It is concluded that the arrangement of the Co (O h)-Fe (T d) pair is preferred and total energy depen d strongly on the occupation of Co and Fe on (T d) and (O h) positions respectively. A moderate tendency for cation inversion in the compound under study is obtained within GGA+ U. The results also show while the magnetic moment of Co tet/Fe octa or Co octa/Fe tetra almost is constant, the total spin magnetic moment decreases linearly with y from 7.00 μ B for y= 0 up to 3.00 μ B for y= 1. It is noted that the …

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karim BOUFERRACHE , , (2020), Cation distribution effect on electronic, magnetic structure and optic properties in cobalt ferrites (Co1− yFey) Tet (CoyFe2− y) OctO4 with disordered spinel structure, Physica Scripta, Vol:95, Issue:10, pages:105801, IOP Publishing