S. Bentata

Publications

2 Study of Structural and Electronic Properties of Ternary PdMnGe Half-Heusler Alloy

Authors: F. Bendahma, M. Mana, B. Bestani, S. Bentata

Abstract:

This study deals with the structural and electronic properties of ternary PdMnGe Half-Heusler alloy using the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) as implemented in the WIEN2k package, within the framework of generalized gradient approximation (GGA). Structural parameters, total and partial densities of states were also analyzed. The obtained result shows that the studied material is metallic in GGA treatment. The elastic constants (Cij) show that our compound is ductile, stiff and anisotropic.

Keywords: Full potential linearized augmented plane wave, generalized gradient approximation treatment, Half-Heusler, structural and electronic properties

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1 Effect of Spatially Correlated Disorder on Electronic Transport Properties of Aperiodic Superlattices (GaAs/AlxGa1-xAs)

Authors: F. Bendahma, S. Bentata, S. Cherid, A. Zitouni, S. Terkhi, T. Lantri, Y. Sefir, Z. F. Meghoufel

Abstract:

We examine the electronic transport properties in AlxGa1-xAs/GaAs superlattices. Using the transfer-matrix technique and the exact Airy function formalism, we investigate theoretically the effect of structural parameters on the electronic energy spectra of trimer thickness barrier (TTB). Our numerical calculations showed that the localization length of the states becomes more extended when the disorder is correlated (trimer case). We have also found that the resonant tunneling time (RTT) is of the order of several femtoseconds.

Keywords: superlattice, structural parameters, electronic transport properties, transfer-matrix technique

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Abstracts

13 Effect of Spatially Correlated Disorder on Electronic Transport Properties of Aperiodic Superlattices (GaAs/AlxGa1-xAs)

Authors: F. Bendahma, S. Bentata, S. Cherid, A. Zitouni, S. Terkhi, T. Lantri, Y. Sefir, Z. F. Meghoufel

Abstract:

We examine the electronic transport properties in AlxGa1-xAs/GaAs superlattices. Using the transfer-matrix technique and the exact Airy function formalism, we investigate theoretically the effect of structural parameters on the electronic energy spectra of trimer thickness barrier (TTB). Our numerical calculations showed that the localization length of the states becomes more extended when the disorder is correlated (trimer case). We have also found that the resonant tunneling time (RTT) is of the order of several femtoseconds.

Keywords: Superlattices, structural parameters, electronic transport properties, transfer-matrix technique

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12 Electronic, Magnetic and Optic Properties in Halide Perovskites CsPbX3 (X= F, Cl, I)

Authors: B. Bouadjemi, S. Bentata, T. Lantri, Souidi Amel, W.Bensaali, A. Zitouni, Z. Aziz

Abstract:

We performed first-principle calculations, the full-potential linearized augmented plane wave (FP-LAPW) method is used to calculate structural, optoelectronic and magnetic properties of cubic halide perovskites CsPbX3 (X= F,I). We employed for this study the GGA approach and for exchange is modeled using the modified Becke-Johnson (mBJ) potential to predicting the accurate band gap of these materials. The optical properties (namely: the real and imaginary parts of dielectric functions, optical conductivities and absorption coefficient absorption make this halide perovskites promising materials for solar cells applications.

Keywords: Solar Cells, FP-LAPW, absorption coefficient, MBJ, halide perovskites, optoelectronic properties

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11 First Principle Studies on the Structural, Electronic and Magnetic Properties of Some BaMn-Based Double Perovskites

Authors: Amel Souidi, S. Bentata, B. Bouadjemi, T. Lantri, Z. Aziz

Abstract:

Perovskite materials which include magnetic elements have relevance due to the technological perspectives in the spintronics industry. In this work, we have investigated the structural, electronic and magnetic properties of double perovskites Ba2MnXO6 with X= Mo and W by using the full-potential linearized augmented plane wave (FP-LAPW) method based on Density Functional Theory (DFT) [1, 2] as implemented in the WIEN2K [3] code. The interchange-correlation potential was included through the generalized gradient approximation (GGA) [4] as well as taking into account the on-site coulomb repulsive interaction in (GGA+U) approach. We have analyzed the structural parameters, charge and spin densities, total and partial densities of states. The results show that the materials crystallize in the 225 space group (Fm-3m) and have a lattice parameter of about 7.97 Å and 7.95 Å for Ba2MnMoO6 and Ba2MnWO6, respectively. The band structures reveal a metallic ferromagnetic (FM) ground state in Ba2MnMoO6 and half-metallic (HM) ferromagnetic (FM) ground state in the Ba2MnWO6 compound, with total magnetic moment equal 2.9951μB (Ba2MnMoO6 ) and 4.0001μB (Ba2MnWO6 ). The GGA+U calculations predict an energy gap in the spin-up bands in Ba2MnWO6. So we estimate that this material with HM-FM nature implies a promising application in spin-electronics technology.

Keywords: Semiconductors, Electronic Structure, first-principles, double perovskites

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10 Structural, Electronic and Magnetic Properties of Co and Mn Doped CDTE

Authors: A. Zitouni, S. Bentata, B. Bouadjemi, T. Lantri, W. Benstaali, A. Zoubir, S. Cherid, A. Sefir

Abstract:

The structural, electronic, and magnetic properties of transition metal Co and Mn doped zinc-blende semiconductor CdTe were calculated using the density functional theory (DFT) with both generalized gradient approximation (GGA). We have analyzed the structural parameters, charge and spin densities, total and partial densities of states. We find that the Co and Mn doped zinc blende CdTe show half-metallic behavior with a total magnetic moment of 6.0 and 10.0 µB, respectively.The results obtained, make the Co and Mn doped CdTe a promising candidate for application in spintronics.

Keywords: first-principles, Magnetic moment, half-metallic, diluted magnetic semiconductor

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9 First Principle Calculations of Magnetic and Electronic Properties of Double Perovskite Ba2MnMoO6

Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Souidi, A. Abbad, T. Lantri, Z. Aziz, A. Zitouni

Abstract:

The electronic and magnetic structures of double perovskite Ba2MnMoO6 are systematically investigated using the first principle method of the Full Potential Linear Augmented Plane Waves Plus the Local Orbitals (FP-LAPW+LO) within the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA). In order to take into account the strong on-site Coulomb interaction, we included the Hubbard correlation terms: LSDA+U and GGA+U approaches. Whereas half-metallic ferromagnetic character is observed due to dominant Mn spin-up and Mo spin-down contributions insulating ground state is obtained. The LSDA+U and GGA+U calculations yield better agreement with the theoretical and the experimental results than LSDA and GGA do.

Keywords: Electronic Structure, half-metallic, double perovskite, first principles, Ba2MnMoO6

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8 Magnetic and Optical Properties of Quaternary GaFeMnN

Authors: B. Bouadjemi, S. Bentata, A. Abbad, W.Benstaali

Abstract:

The full-potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation (GGA) is used to calculate the magnetic and optical properties of quaternary GaFeMnN. The results show that the compound becomes magnetic and half metallic and there is an apparition of peaks at low frequencies for the optical properties.

Keywords: wave, dft, Optical Properties, Spintronic

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7 Electronic and Optical Properties of Orthorhombic NdMnO3 with the Modified Becke-Johnson Potential

Authors: B. Bouadjemi, S. Bentata, T. Lantri, A. Abbad, W. Benstaali, A. Zitouni, S. Cherid

Abstract:

We investigate the electronic structure, magnetic and optical properties of the orthorhombic NdMnO3 through density-functional-theory (DFT) calculations using both generalized gradient approximation GGA and GGA+U approaches, the exchange and correlation effects are taken into account by an orbital independent modified Becke Johnson (MBJ). The predicted band gaps using the MBJ exchange approximation show a significant improvement over previous theoretical work with the common GGA and GGA+U very closer to the experimental results. Band gap dependent optical parameters like dielectric constant, index of refraction, absorption coefficient, reflectivity and conductivity are calculated and analyzed. We find that when using MBJ we have obtained better results for band gap of NdMnO3 than in the case of GGA and GGA+U. The values of band gap founded in this work by MBJ are in a very good agreement with corresponding experimental values compared to other calculations. This comprehensive theoretical study of the optoelectronic properties predicts that this material can be effectively used in optical devices.

Keywords: Optoelectronic, dft, Optical Properties, absorption coefficient, strong correlation, MBJ, orthorhombic NdMnO3

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6 Theoretical Investigation on Electronic and Magnetic Properties of Cubic PrMnO3 Perovskite

Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad, T. Lantri, A. Zitouni

Abstract:

The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states as well as the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study prove that the compound is half-metallic ferromagnetic however the results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: Spintronics, dft, Electronic Properties, Magnetic moment, cubic

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5 Robust Half-Metallicity and Magnetic Properties of Cubic PrMnO3 Perovskite

Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad, T. Lantri, A. Zitouni

Abstract:

The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states aswellas the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study shows that the robust half-metallicity makes the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: dft, Electronic Properties, perovskite, Magnetic moment, half-metallic

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4 Effect of the Applied Bias on Miniband Structures in Dimer Fibonacci Inas/Ga1-Xinxas Superlattices

Authors: Z. Aziz, S. Terkhi, Y. Sefir, R. Djelti, S. Bentata

Abstract:

The effect of a uniform electric field across multibarrier systems (InAs/InxGa1-xAs) is exhaustively explored by a computational model using exact airy function formalism and the transfer-matrix technique. In the case of biased DFHBSL structure a strong reduction in transmission properties was observed and the width of the miniband structure linearly decreases with the increase of the applied bias. This is due to the confinement of the states in the miniband structure, which becomes increasingly important (Wannier-Stark Effect).

Keywords: dimer fibonacci height barrier superlattices, singular extended state, exact airy function, transfer matrix formalism

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3 Effect of the Applied Bias on Mini-Band Structures in Dimer Fibonacci InAs/Ga1-XInXAs Superlattices

Authors: Z. Aziz, S. Terkhi, Y. Sefir, R. Djelti, S. Bentata

Abstract:

The effect of a uniform electric field across multi-barrier systems (InAs/InxGa1-xAs) is exhaustively explored by a computational model using exact Airy function formalism and the transfer-matrix technique. In the case of biased DFHBSL structure a strong reduction in transmission properties was observed and the width of the mini-band structure linearly decreases with the increase of the applied bias. This is due to the confinement of the states in the mini-band structure, which becomes increasingly important (Wannier-Stark Effect).

Keywords: Bioinformatics, dimer fibonacci height barrier superlattices, singular extended state, exact Airy function and transfer matrix formalism

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2 Evidence of Half-Metallicity in Cubic PrMnO3 Perovskite

Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad

Abstract:

The electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3 were calculated using the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, where U is on-site Coulomb interaction correction. The results show a half-metallic ferromagnetic ground state for PrMnO3 in GGA+U approached, while semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: Materials Science, Electronic Properties, Transition Metal, first-principles

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1 Investigation on Electronic and Magnetic Properties of Transition Metals Doped Zinc Selenide

Authors: S. Bentata, W. Benstaali, A. Abbad, H. A. Bentounes, B. Bouadjemi

Abstract:

The full potential linear augmented plane wave (FPLAPW) based on density-functional theory (DFT) is employed to study the electronic, magnetic and optical properties of some transition metals doped ZnSe. Calculations are carried out by varying the doped atoms. Four 3D transition elements were used as a dopant: Cr, Mn, Co and Cu in order to induce spin polarization. Our results show that, Mn and Cu-doped ZnSe could be used in spintronic devices only if additional dopants are introduced, on the contrary, transition elements showing delocalized quality such as Cr, and Co doped ZnSe might be promising candidates for application in spintronic.

Keywords: Composite Materials, Magnetic Properties, Transition Metal, spin-up, spin-down

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