Mohammed El Amine Monir

University Mustapha Stambouli of Mascara · Department of Physics

First-principles simulations are conducted to explore the structural stability, electronic properties, and optical responses of pristine and boron- or nitrogen-doped monolayers graphene. The computed electronic density of states revealed that the substitutional doping of boron impurity atoms on monolayer graphene (MLG) shifts the Dirac point upward...

The structural, electronic and optical properties of Cu[Formula: see text]Ag[Formula: see text]O alloys ([Formula: see text], 0.25, 0.50, 0.75 and 1) have been investigated under the framework of the density functional theory (DFT), where the exchange and correlation potential is defined by the generalized gradient approximation of TB-mBJ (TB-mBJ-G...

By employing the full-potential linearized augmented plane wave (FP-L/APW[Formula: see text]lo) technique based on density functional theory (DFT), the structural, electronic and magnetic properties of zincblende W[Formula: see text]Ag x Ge alloys ([Formula: see text] and 0.25) are scrutinized thoroughly. Based on the generalized gradient approxima...

Two-dimensional (2D) graphene with different forms is a prosperous class of materials beneficial in nano-electronics, and infrared-detector devices. Herein, we analyze the electronic and optical behaviours of electron acceptor (Al)- and isovalent (Si) inserted into graphene sheets, which are computed by utilizing ab-initio simulations. We find that...

In this study, we investigated the structural, electronic and magnetic properties of new quaternary Heusler alloys CoX'YP (X’ = Cr and Fe) using the accurate full-potential linearised augmented plane waves with local orbitals (FP-LAPW + lo) under the framework of the density functional theory (DFT) and the WIEN2k package. The generalised gradient a...

BiS2-layered superconductors have captivated the colossal attention of the scientific community owing to their structural analogies to other unconventional superconducting materials, termed cuprates and Fe-based superconducting materials. Herein, we inspect how the physical characteristics will be altered in the SrFBiS2 mother compound upon the com...

In this research, we are interested to study the physical properties of the double perovskite oxide Ba2GdNbO6 under the effect of octahedral tilting, where this material crystallises in the tetragonal structure (I4/m (no. 87), Z = 2). The structural, electronic and magnetic properties are investigated using the spin-polarised density functional the...

The physical properties of Nd2GaO4 and Nd2InO4 Ruddlesden–Popper compounds such as: structural, electronic, and magnetic properties were calculated by applying the FP-LAPW + lo method (full-potential linearized augmented plane waves plus local orbitals), where this method was implemented in the WIEN2k package within spin-polarized density-functiona...

The real problematic with algebraic polynomial equations is how to exactly solve any sixth and fifth degree polynomial equations. In this study, we give a new absolute method that presents a new decomposition to exactly solve a sixth degree polynomial equation, while the corresponding fifth degree equation can be easily transformed into a sixth deg...

The real problematic with algebraic polynomial equations is how to exactly solve any sixth and fifth degree polynomial equations. In this study, we give a new absolute method that presents a new decomposition to exactly solve a sixth degree polynomial equation, while the corresponding fifth degree equation can be easily transformed into a sixth deg...

The first principle calculations on the structural, electronic structure as well as the magnetic properties of Ruddlesden-Popper Nd2MO4 (M = Sc and Y) compounds were accomplished by using the full-potential linearized augmented plane waves with local orbitals (FP-LAPW + lo) method within the spin-polarized density functional theory (spin-DFT) and i...

Cu2ZnSnS4 (CZTS), a quaternary material formed of Earth-abundant elements, is promising in thin-film solar cell devices, as absorbing layer. The high efficiency of solar energy conversion (>12%) recorded in chalcogen-doped Cu2ZnSnS4 renders it an attractive material for the analysis of the structural stability, electronic band structures, and optic...

Physical properties of GdNi5, GdNi3Cr2, GdNi3Co2 and GdNi3Fe2 intermetallic compounds have been investigated in the spin-polarized case, using density functional theory. Structural equilibrium parameters of these compounds have been calculated and show that the equilibrium volume (V0) is increasing with the increase of the metal transition atomic r...

The structural, elastic, electronic, magnetic, optical and thermoelectric properties of cubic double perovskite Pb2FeTaO6 have been investigated using self-consistent ab-initio calculation through full-potential linearized augmented plane wave (FP-LAPW) method within the frame work of the spin-polarized density functional theory (DFT), considering...

In order to examine the Zn doping impact on the electronic and optical behaviours of the host Cu2O material at various concentrations (x = 3.125%, 12.5%, and 25%) of Zn, we have performed first principles calculations. The computed electronic density of states of the pure bulk material Cu2O is established which corroborates the available previous e...

III-V compounds belong to one of the most used materials in the technological applications. The doping of transition metals can induce magnetic properties in III-V for the use in spintronics applications. Effect of Co doping with different concentrations (0.125, 0.25, 0.75, and 1) on the physical properties of GaP is investigated using the spin dep...

The physical (mechanical (structural and elastic), electronic and magnetic) properties of the zincblende BAs parent compound and its B0.75V0.25As alloy are analyzed by employing the FP-L/APW+lo method as implemented in WIEN2k code, where the XC potential is approached by the GGA approximation. The analysis of the structural properties in B0.75V0.25...

The structural, elastic, electronic and magnetic properties of cubic double perovskite Pb2FeTaO6 have been investigated using self-consistent ab-initio calculation through full-potential linearized augmented plane wave (FP-LAPW) method within the frame work of the spin-polarized density functional theory (DFT), considering generalized gradient appr...

Based on the full-potential linearized 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 generalized gradient approximation (GGA). The exchange and correlation (XC) pote...

Different properties such as the structural, elastic, thermal, electronic, magnetic as well as the Curie temperature and the formation energy of the cubic perovskites PrXO3 compounds (X = V, Cr, Mn, and Fe) are studied by using the density functional theory based on the full-potential linearized augmented plane wave with local orbitals method with...

The spin polarized structural, electronic, and magnetic properties of zincblende Ga1-xVxP (x = 0, 0.25, 0.50, 0.75, and 1) alloys are studied by using the full-potential linearized augmented plane waves with local orbital (FP-L/APW+lo) method within the spin-polarized density functional theory (spin-DFT). The exchange and correlation (XC) energy is...

The spin-polarized structural, electronic and magnetic properties of the Ti-doped zincblende ZnS compound at x = 0.50 (Zn0.50Ti0.50S alloy) have been investigated by employing the first-principles full-potential linearized augmented plane wave with local orbitals (FP-L/APW+lo) method within the frame-work of spin-polarized density functional theory...

Based on the density functional theory (DFT), the full-potential linearized augmented plane wave with local orbital (FP-L/APW+lo) technique is now employed in this approach to understand the structural, electronic, and magnetic properties of simple cubic oxide perovskite NdGaO3 compound. In all this investigation, the exchange-correlation (XC) ener...

The spin-polarized structural, electronic, and magnetic properties of the chalcopyrite BeTiTe2 compound in tetragonal structure (Be0.50Ti0.50Te) have been studied by employing first-principles full potential linearized augmented plane wave plus local orbitals (FPL/APW+lo) method within the density functional theory (DFT) and implemented in WIEN2k c...

The ab initio calculations of the structural phase stability, magnetic phase stability, and electronic and magnetic properties of the FmP binary monopnictides and the half-metallic ferromagnetic properties of their Fm1−xVx P (for x = 0.25, 0.50, 0.75, and 1)-doped alloys have been assured through the spin-polarized density functional theory (DFT),...

In this approach, we have employed the ab initio method of full-potential linearized plane waves plus local orbital based on the framework of density functional theory, within the spin generalized gradient approximation plus U (GGA+U), where U is the Hubbard correlation term for exchange-correlation potential. This method is used to predict the equ...

I-Introduction II-Le Soleil nucléaire II-1-Soleil vrai II-2-Soleil opaque et Soleil transparent II-3-Soleil brille II-4-Croisement des forces dans le Soleil III-Structure interne du Soleil IV-Conclusion

First principle calculations within the density functional theory (DFT) have been used in this approach to study the electronic and optical properties of vanadium (V) and chromium (Cr) doped K2O and Rb2O compounds. Based on the structure properties reported in our previous work, the study of electronic and optoelectronic properties of V- and Cr-dop...

In this study, we have performed the first-principles investigation of the structural, electronic, magnetic, and optical properties of TbNi5 , TbNi3Ru2 , and TbNi3Rh2 compounds. The full-potential linearized augmented plane waves with local orbitals method is used in the framework of density functional theory (DFT) employing the generalized gradien...

The full-Heusler alloys Co2YZ (Z = P, As, Sb, and Bi) were investigated by using the state-of-the-art full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method within the framework of density functional theory (DFT), to understand the structural, electronic, and magnetic properties of these new Heusler alloys. The gene...

This study is focused on the structural, elastic and electronic properties of fermium monopnictide compounds FmX (X = P, As, and Sb) in rock-salt (B1), CsCl (B2), and zinc-blend (B3) structures using the first-principles Full-Potential Linearized Augmented Plane Waves plus local orbitals (FP-L/APW+lo) method, implemented in the WIEN2k code which in...

The first-principles full-potential linearized augmented plane-waves with local orbitals approximation within the density functional theory is used to treat in detail the structural, elastic, and electronic properties of new Pb 1−x Ce x Y (Y = S, Se, and Te) alloys at different concentrations (x = 0.25, 0.50, and 0.75). The generalized gradient app...

The electronic structures and magnetic properties of K2O and Rb2O alloys doped simultaneously with Cr and V transition elements were investigated using the full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method within the spin-polarized density functional theory (Spin-DFT) and implemented in the WIEN2k package, wher...

In this article we have studied the structural, elastic, electronic and magnetic properties of Zn1-xTixSe and Cd1-xTixSe alloys at (x = 0.25, 0.50, 0.75) using first principles density functional theory calculations with local spin density approximation (LSDA) and generalized gradient approximation plus Hubbard parameter (GGA+U) as exchange-correla...

Avant propos La mécanique quantique est une discipline mystérieuse qui se base sur le principe de l'incertitude, elle traite les phénomènes dans les systèmes microscopiques, ceux des niveaux les plus fondamentaux, en particulier ; électrons, atomes, photon, etc…Bien évidement, elle a pénétré dans les concepts physiques complexes comme la dualité on...

Recently a new sulphide compound Li2Ga2GeS6 was synthesized. It has attracted great attention due to its nonlinear optical properties. Quite surprisingly no theoretical study yet been reported on the physical properties of this important material. We have paid attention to study the electronic and optical properties of Li2Ga2GeS6 using first princi...

In this paper, spin-polarized density functional calculations on the structural, electronic, optical and magnetic properties of the zincblende structure of the Zn1−xVxS and Cd1−xVxS alloys at x = 0.25 in the ferromagnetic (FM) ordering has been investigated. The study is accomplished using the full-potential (FP) linearized augmented plane wave plu...

Based on the first-principles methods, the half-metallic ferrimagnet properties of Co2ScZ (Z = As, Sb, and Bi) full-Heusler alloys have been predicted by employing the full-potential linearized plane wave plus local orbital method (FP-LAPW + lo) within the framework of density functional theory (DFT) and generalized gradient approximation plus Coul...

The spin-polarized, electronic, magnetic, and optical properties of TbNi 5 , TbNi 3 Ti 2 , and TbNi 3 V 2 inter-metallic compounds have been calculated by employing the full-potential linear augmented plane waves (FP-LAPW) within the density functional theory (DFT) and implemented in the WIEN2k package. In this approach, the generalized gradient ap...

Study of structural and electronic properties of half-metallic ferromagnetism in zencblende Zn0.5V0.5Se by using WIEN2k code.

The structural, electronic and magnetic properties of half-Heusler CoFeIn and full-Heusler Co2FeIn alloys have been investigated by using the state of the art full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential was treated with the generalized gradient approximation (PBE-GGA) for the calculation of th...

First-principles calculations of the structural, elastic, electronic, magnetic and thermodynamic properties of zinc blende Be1−x V x Te alloys (x = 0, 0.25, 0.50, 0.75 and 1) based on spin-polarized density functional theory are performed using full-potential augmented plane wave method, within the spin generalized gradient approximation for the ex...

First-principles calculations have been used to study the structural, elastic, electronic, magnetic and thermal properties of zinc blende Zn1−xVxTe for x=0, 0.25, 0.50, 0.75 and 1 using the full-potential linearized augmented plane wave method (FP-LAPW) based on spin-polarized density functional theory (DFT). The electronic exchange-correlation pot...

First-principles calculations of the lattice constants, bulk modulus, pressure derivatives of the bulk modulus and elastic constants of AlN and TiN compounds in rock-salt (B1) and wurtzite (B4) structures are presented. We have used the fullpotential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) in the...

The full potential linearized augmented plane wave method within the framework of density functional theory (DFT) is employed to investigate the structural, magnetic, electronic and optical properties of Ti-doped ZnTe and CdTe in the zinc blende phase. In this approach the local spin density approximation (LSDA) is used for the exchange-correlation...