# Abdelmadjid BouhemadouUniversity Ferhat Abbas - Setif 1 · Physics

Abdelmadjid Bouhemadou

PhD

## About

298

Publications

65,631

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6,591

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Citations since 2017

Introduction

Additional affiliations

December 2007 - November 2015

**Independent Researcher**

Position

- Professor (Full)

January 2000 - April 2015

**Independent Researcher**

Position

- Professor (Full)

## Publications

Publications (298)

In this research work, we investigate phonon modes related to the first Brillouin zone centre of double perovskites Ba2MgWO6, Ba2ZnWO6, and Ba2CdWO6. Besides, Debye temperature, elastic constants, and elastic properties are also evaluated. These investigations are carried out by employing a theoretical model based on the six parameters bond-bending...

We report the results of a detailed ab initio investigation of the pressure effects up to 18 GPa on the structural, elastic and thermodynamic properties of the superconducting compounds BaRu2P2 and BaRu2As2. The exchange-correlation effects were modeled through the PBEsol version of the generalized gradient approximation. The calculated equilibrium...

The optimized structural parameters, electronic structure, and thermoelectric coefficients of the chalcopyrite alloys Cu1–xNaxTlSe2, with x = 0.00, 0.25, and 0.50 were studied through density functional theory calculations. The Wu–Cohen generalized gradient and the Tran–Blaha modified Becke–Johnson approximations have been employed to describe the...

First-principles calculations of structural, elastic, electronic and magnetic properties of full-Heusler Ir2HfB, Ir2HfAl and Ir2HfGa have been realized by full-potential linearized augmented plane wave (FP-LAPW) method implemented inWIEN2K code. The Perdew–Burke–Ernzerh of generalized gradient approximation (PBE-GGA) carried out the computation of...

The present work is a theoretical study of the structural and spin-polarized dependent optoelectronic thermoelectric properties of the melilite-typeGd2Be2GeO7 compound, using the full potential linearized augmented plane wave approach in the framework of density functional theory. The predicted structural parameters are in good accordance with the...

Motivated by recent theoretical studies predicting half-metallicity in some ternary manganese chalcogenides, first-principles calculations based on spin-polarised density functional theory (DFT) are applied to investigate the structural, elastic, electronic and magnetic properties of the ternary layered compounds NaMnZ2 (Z = S, Se, Te). We assume f...

This paper investigates in detail the structural, magnetic, and optoelectronic properties of Cd0.75TM0.25S (TM = Os and Ir) alloys having a zinc-blende structure of the ferromagnetic phase using the full potential linearized augmented plane-wave (FP-LAPW) method as implemented in the Wien2k package. The exchange–correlation potential was treated wi...

The goal of this work is to investigate the magnetic field with different intensities on the water structure for studying water quality management and agricultural problems. The nanoscale feature is researched under magnetic field effect on normal water through three different intensities; 0.10, 0.15 and 0.20 T. It is known that molecules clusterin...

In this study, an analysis of the effect of Na substitution on the electronic, structural and thermoelectric (TE) properties of the Li 2 CuAs material is presented. The study is performed by employing the full-potential linearized augmented plane wave plus local orbital method designed within the density functional theory. To carry out the calculat...

Following recent computational discovery of the Cs2InSbCl6 and Cs2InBiCl6 compounds, density functional theory screening of their fundamental physical properties is warranted to establish their potential as optoelectronic materials. Thus, in this paper, we report the results of detailed calculations of the structural, elastic, electronic, and optic...

In this study, an analysis of the effect of Na substitution on the electronic, structural and thermoelectric (TE) properties of the Li2CuAs material is presented. The study is performed by employing the full-potential linearized augmented plane wave plus local orbital method designed within the density functional theory. To carry out the calculatio...

The structural, electronic, magnetic and thermodynamic properties of XFeGe (X = Co, Cr, Ni) half Heusler compounds are studied using first-principles calculation within density functional theory in five different atomic configurations. For each configuration, their optimized lattice constants are determined. It showed that the configuration of type...

Ab initio full-potential (linearized) augmented plane-wave plus local orbitals (FP-
(L)APW+lo) calculations are performed to study the hydrostatic pressure dependence of the mechanical and thermodynamics properties of GeMg2O4, GeZn2O4, and GeCd2O4 cubic spinels. The calculated equilibrium structural parameters using both the local density approxima...

The structural, elastic and thermodynamic properties of CaRu2As2 and CaRu2P2 under pressure effect up to 18 GPa were determined through density functional theory calculations. The calculated equilibrium lattice parameters are in good agreement with the available experimental findings. The computed single-crystal elastic constants show that the titl...

Over the years, vanadates are attracting sizable consideration of the researchers owing to their versatile functional properties. Through an ab initio computational approach, a comprehensive study was performed on terbium orthovanadate (TbVO4); the study includes an investigation on its electronic structure, magnetic behavior, as well as mechanical...

We reported for the first time a theoretical study of structural, electronic, optical, elastic and thermodynamic properties of Ca4SiN4 and Ca4GeN4, based on DFT + PP-PW approach. The calculated structural parameters are in good agreement with the experimental data. Both considered alkaline earth metalloid nitrides are more compressible along the c-...

Conductive flexible polypyrrole-silver (PPy-Ag) composite films were prepared on Biaxial Oriented Polyethylene Terephthalate (BOPET) substrate with surfaces treated by (3-aminopropyl) trimethoxysilane (APTMS). The surface treatment was carried out to improve the adhesion, morphology, and electrical properties of the deposited film to enhance the El...

We report and discuss the results of a detailed first-principles calculations of the structural, elastic, electronic, optical and thermoelectric properties of the new Zintl phase dibarium zinc diphosphide Ba2ZnP2. The calculated structural parameters using the GGA-PBEsol functional are in excellent agreement with the available experimental counterp...

We have studied hydrostatic pressure dependence of the electronic, optical, thermodynamic and thermoelectric properties of CsVO3 via first principles calculations. In addition, temperature dependence of the thermoelectric and thermal parameters was investigated. The calculated equilibrium structural parameters are in excellent agreement with the av...

In this work, first-principles calculations were utilised to study the structural, magnetic and electronic properties of Mn\(_{2}\)PtZ (Z \(=\) V, Co) based on density functional theory (DFT). These compounds are predicted to be more stable in the Cu\(_{2}\)MnAl structure and the FM ground state is energetically favourable, with magnetic moments of...

Motivated by the growing demand for new performant emiconducting materials, we investigated in detail the structural, elastic, electronic and optical properties of two newly synthesized compounds,
namely Tl2CdGeSe4 and Tl2CdSnSe4, using density functional theory calculations. The calculations were performed relativistically, including the spin–orbi...

The first-principle calculations of density functional theory were used to study the structural, electronic, magnetic, mechanic, and half-metallic behavior of Y2MnZ (Z = Al, Ga, In) within the spin generalized gradient approximation. These compounds can be experimentally synthesized due to their negative values of the calculated formation energies....

First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for the half-Heusler compounds ScPtSb and YPtSb in a cubic MgAgAs-type structure. The calculations were performed...

Spin-coating technique is employed to deposit nanostructured zinc oxide (ZnO) doping aluminium (Al) on p-Si substrate. Atomic forces microscopy (AFM), X-ray diffraction (XRD), ultraviolet–visible (UV–Vis) and scanning electron microscopies (SEM) are utilized to investigate the influence of annealing temperature in the range of 200 to 600°C on the m...

First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for the half-Heusler compounds ScPtSb and YPtSb in a cubic MgAgAs-type structure. The calculations were performed...

To find a seemly solution to the problems of efficiency dependency of the hybrid PV/TE devices, on important factors like “high-absorbance with high-ZT materials” and improving the performance of existing devices, are essential research topics nowadays. In this regard, we report here optical coating, and thermoelectric features of the kesterite-str...

We used first-principles electronic structure calculations to investigate the structural, elastic, electronic and optical properties of the already synthesised NaAlSe 2 and NaAlTe 2 tetragonal compounds and the predicted NaAlO 2 and NaAlS 2 tetragonal systems. The computed structural parameters using the GGA-PBE approach are consistent with the cor...

Green technique or chemical co-precipitation technique has been employed to synthesize the MgZnFe2O3, CoZnFe2O3 and NiZnFe2O3 quaternary alloys nanoparticles. The structural properties are investigated by X-ray diffraction (XRD) to determine structural parameters and crystallite size. XRD peaks index numbers and intensities are varied with the atom...

The inherent properties of MAX phases have made them candidate materials for various technological applications. From this perspective, the present article reports the results of a detailed theoretical investigation of the effects of pressure on the structural, elastic, magnetic, and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases using de...

Mn-Ni based full-Heusler alloys belong to novel half-metallic compounds with a promising set of physical properties for applications as functional materials. Based on first principles calculations, the electronic structures, the magnetic and mechanical properties of Ni 2 Mn(Ge,Sn) and Mn 2 NiGe full-Heusler alloys have been investigated in detail....

In this work, the effect of the composition on the structural, electronic, elastic, optical and thermodynamic properties of the Ga1-xAlxAs1-yPy quaternary alloys are investigated using the full-potential augmented plane wave plus local orbitals (FP-APW + lo) approach in the density functional theory framework as embodied in the WIEN2k computational...

We report and discuss the results of a detailed ab initio investigation of the structural, elastic, electronic and optical properties of a new layered perovskite-type oxyfluoride: CsSrNb 2 O 6 F. The calculated ground state lattice parameters are in excellent agreement with the available experimental counterparts. The six predicted distinct single-...

We report results of first-principles calculations for the structural, mechanical, dynamical and electronic properties
of Scandium Carbide (ScC) compound, using a Full-Potential Linearized-Augmented Plane Wave (FPLAPW)
method based on density functional theory, within the generalized gradient approximation (GGA). The
computed ground states properti...

We report results of a detailed first-principles study of physical parameters associated with the structural, electronic, optical and elastic properties of the ternary gallium-arsenides Sr3GaAs3 and Ba3GaAs3. Calculated equilibrium structural parameters are in excellent agreement with the available experimental counterparts, providing evidence of t...

In this work, based on first-principle calculations, the structural, mechanical and phonons properties of binary intermetallic compound BaSn3 have been studied through the PBEsol-GGA scheme in the framework of DFT. The ground-state properties such as bulk modulus (B), pressure derivative (B0), the lattice constants (a0, c0), bond-lengths and unit c...

This study investigates novel multi-walled carbon nanotubes (MWCNTs) grown on agricultural waste, using loaded iron nanoparticles as catalyst templates and acetylene as carbon source through chemical vapor deposition under specific conditions, to wit: 550°C reaction temperature, 47 min reaction time, and 1 gas ratio. The specifications of MWCNTs ar...

In this study, we have investigated the structural, electronic and magnetic properties of the Hf2CrZ (Z = B, Ga, In, Si, Ge, Sn) full Heusler materials in both Hg2CuTi and Cu2MnAl type structures. These investigations have been carried out by employing the first-principles computational method - full potential (FP) linearized (L) augmented plane-wa...

In this paper, we present computational results of the structural, mechanical, electronic, elastic, and thermal properties of the binary intermetallic compound Ga3Sc by using the full potential linearized augmented plane wave method. The total energy calculations reveal that the cubic L12 structure for Ga3Sc is more stable than the tetragonal D022...

In this paper, we present the results of a detailed computational study of the structural, electronics, optical, thermodynamic, and thermoelectric properties of the AgXO2 (X = In, Y) materials with delafossite-type structure, by using the “full-potential linearized augmented plane wave (FP-LAPW)" method. The calculated structural parameters of the...

The structural, electronic, elastic and thermal properties of the tetragonal quaternary Li6BeZrF12 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2K code based on the density functional theory (DFT) and generated gradient approximation (GGA). The tetragonal lattice constants (a and...

Owing to the fact of the AB2O4 spinel oxide’s chemical and thermal stability, and other intriguing properties make them suitable candidate materials for many applications, including chemical looping and catalytic reactions. To do our investigations, a short-range non-Coulomb potential theoretical model is used to calculate the zone-centre, elastic...

We have studied the doping concentration dependence of the thermoelectric (TE) properties for the n- and p-doped CaIn2P2 layered Zintl phase at two fixed temperatures: T = 600 and 900 K through first-principles electronic band structure calculations combined with Boltzmann's transport theory within charge-carrier relaxation time and rigid band appr...

We have performed comprehensive DFT-based ab initio calculations of the structural parameters, elastic constants and related properties, electronic structures and optical constants of new quaternary diamond-like compounds, Li2HgMS4 (M = Si, Ge and Sn), which are novel promising infrared nonlinear optical materials. Both the GGA-PBEsol and TB-mBJ fu...

The nine parameter rigid-ion model has been used to calculate the vibrational, elastic and thermodynamic properties of Co3O4, Co2AlO4 and CoAl2O4. The effect of copper ion on the examined properties of the studied compounds has been examined. The main outcome of the present study is that the bond stretching and bond bending interatomic interactions...

Owing to the fact of the AB2O4 spinel oxide’s chemical and thermal stability, and other intriguing
properties make them suitable candidate materials for many applications, including chemical looping and catalytic
reactions. To do our investigations, a short-range non-Coulomb potential theoretical model is used to calculate the
zone-centre, elastic...

A theoretical study of the structural, elastic, electronic, optical, magnetic, and thermoelectric properties of the newly synthetized diamond-like quaternary semiconductor CuMn2InSe4 was carried out in this paper. The calculated equilibrium structural parameters are in excellent agreement with available experimental data. The single-crystal and pol...

In this paper, we present and discuss the results of first-principles calculations of the structural, electronic, optical, elastic and thermodynamic properties of the monoclinic quaternary nitride Ba3Ca2Si2N6. A comparison between the computed crystal structure parameters and the corresponding experimental counterparts shows a very good agreement b...

The benefits of the electrical-based biosensor include cheap production and fast response time of detecting diseases. An interdigitated electrode (IDE) is fabricated using silver (Ag) as a metal contact that is deposited on aliminium (Al) nanoparticles doped with both zinc oxide (ZnO) and Silicon (Si) forming AZO/Si nanostructures by vacuum coater...

We report results of first-principles calculations for the structural, mechanical, dynamical and electronic properties of Scandium Carbide (ScC) compound, using a Full-Potential Linearized-Augmented Plane Wave (FP-LAPW) method based on density functional theory, within the generalized gradient approximation (GGA).The computed ground states properti...

In this work, first-principles computational study on the structural, electronic and optical properties of Tl4GeS3, Tl4GeSe3 and Tl4GeTe3 ternary compounds are presented. The computations are performed with pseudopotential plane wave method based on density functional theory with the generalized gradient approximation of Perdew–Burke and Enzerhof (...

First Brillouin zone-centre phonon frequencies, elastic stiffness and mechanical properties of the Ln2Hf2O7 [Ln: La, Nd, Sm and Eu] pyrochlore structure were predicted by using an eight parameter bond-bending force constant model. One of the preliminary results of our study is that all the examined compounds are mechanically stable, and the elastic...

In this paper, we present and discuss temperature and doping effects on the electrical and thermal transport properties of SrIn2P2 Zintl phase along the [100] and [001] crystallographic directions. The calculations were performed by using the full-potential linearized augmented plane wave method in conjunction with Boltzmann’s transport theory and...

We performed ab initio calculations to study the structural and optoelectronic properties of simple and slab phase TaNO using density functional theory (DFT), in which the full potential augmented plane wave (FP-LAPW) method was implemented using the computational code Wien 2k. The modified Becke-Johnson potential (mBJ-GGA) was used for these calcu...

The thermal conductivity of the quaternary semiconductors CZTX (X = S, Se) and CIITSe (II = Cd, Hg) is investigated using the density functional theory (DFT). Based on the calculated elastic constants of the single crystal, the mechanical parameters are deduced through the usual way, then the thermal conductivity is estimated. We have found that th...

Abstract
Special quasi-random structure (SQS) was used to investigate the structural, electronic, and optical characteristics of the binary and ternary beryllium chalcogenide alloys. The computations were performed using the pseudopotential technique. The GGA-WC scheme was applied to study the structural and optical features of these present alloys...

Special quasi-random structure (SQS) was used to investigate the structural, electronic, and optical characteristics of the binary and ternary beryllium chalcogenide alloys. The computations were performed using the pseudopotential technique. The GGA-WC scheme was applied to study the structural and optical features of these present alloys, while t...

The purpose of this paper is to report on the hitherto unexplored physical properties of the ternary polar intermetallic phases K2MP (M = Cu, Ag), namely, the structural, elastic, electronic and optical properties, based on ﬁrst-principles calculations. All explored properties are based on the semi-local GGA-PBE functional. In addition to the GGA-P...

In order to shed light on the unexplored properties of the ternary nitride Ca4TiN4, we report for the first time the results of an ab initio study of its structural, electronic, elastic, chemical bonding and thermodynamic properties. Calculated equilibrium structural parameters are in excellent concordance with available experimental data. Electron...

Ternary chalcogenides are promising candidate for visible light absorber as they have excellent optoelectronic properties. The ternary chalcogenides Na3SbX4 (X = S, Se) are investigated by using first‐principles calculations based on density functional theory (DFT). These chalcogenides have direct bandgap. The upper valence bands are predominantly...

Using the pseudopotential plane wave method based on density functional theory with the local density approximation functional, pressure dependence of the structural, elastic and thermodynamic properties of the BeP2N4 compound was investigated. Calculated lattice parameters, structural stability and phase transition pressure of both polymorphs of B...

Structural parameters, electronic structure and optical properties of the dialkali metal monotelluride M 2 Te (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure were investigated via ab initio calculations using the all electron linearized augmented plane wave approach based on density functional theory with and without including...

In this manuscript, the electronic structure, bonding nature and optical properties of the ternary Ba2HgS5 compound was investigated using the density functional theory (DFT). The generalised gradient approximation (GGA), Engel and Vosko generalised gradient approximation (EV-GGA) and the modified Becke Johnson (mBJ) schemes were used to model the...

In this work, two kinds of competition between different Heusler structure types are considered, one is the competition between XA and L2 1 structures based on the cubic system of full-Heusler alloys, Pd 2YZ ( Y = Co, Fe, Mn; Z = B, Al, Ga, In, Tl, Si, Ge, Sn, Pb, P, As, Sb). Most alloys prefer the L2 1 structure; that is, Pd atoms tend to occupy t...

To investigate the structural, elastic and electronic properties of the tetragonal inter-alkali metal chalcogenides CsNaX (X = S, Se, and Te), we have applied the full-potential linearized augmented plane-wave plus local orbital (FP-LAPW + lo) method within the density functional theory (DFT) framework. For the description of the exchange-correlati...

Several newly designed Zinc-based all-d-metal Heusler alloys, Zn2MMn (M = Ru, Rh, Pd, Os, Ir), have been predicted, and their XA- and L21-type atomic-site preferences, electronic structures, magnetic properties, as well as their possible martensitic phase transformations have been studied theoretically from first principles. For cubic-type these al...

Density functional FP-LAPW+lo method calculations were performed to explore the structural, electronic, optical, elastic, thermoelectric and thermodynamic properties of the spinel oxides ZnRh2O4 and CdRh2O4. The exchange-correlation potential were described using the GGA-PBEsol and TB-mBJ functionals. As the first step, the optimized structural par...

By using the full potential linearized augmented plane wave (FP-LAPW) method, the electronic properties of the layered BaAgChF (Ch = S, Se, Te) were investigated. Both the standard GGA and the TB-mBJ potential were used to model the exchange-correlation potential. To evaluate the spin-orbit coupling (SOC) effect, both the scalar relativistic and fu...

Lithium Niobate (LiNbO3) nano and micro structures are deposited on glass substrates by sol-gel method. The nanostructures are deposited at 3000 RPM for 30 s, and annealed at different temperatures, 400, 500 and 600 °C. These samples are characterized and analyzed by Scanning Electron Microscope (SEM), Atomic Force Microscopy (AFM), X-ray diffracti...

Using first-principles electronic structure calculations based on density functional theory (DFT), we investigate the structural, electronic and magnetic properties of the layered ternary manganese tellurides: AMnTe2 (A = K, Rb, and Cs). Calculations are accomplished within the full-potential linearized augmented plane wave (FP-LAPW) using the gene...