# F. El Haj HassanLebanese University · Faculty of Science

F. El Haj Hassan

PhD Prof

Professor at the Lebanese University

## About

225

Publications

66,142

Reads

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2,580

Citations

Citations since 2016

Introduction

Fouad El Haj Hassan received the Ph.D. degree in 2000 in Physics, Metz University. He joined Lebanese University in 2001. holder of a Lebanese Research Chair ; editor board of Condens. matter physics. He published more than 100 peer reviewed journal and conference papers, four book chapters. Winner of the award of best paper published by a Lebanese scientist in 2005. Winner of the CNRS Research Excellence Award 2016 in Energy & efficient energy use technology. • Winner of the LAAS Award 2017 for Career Excellence in Scientific Research. • Junior Associate member to the ICTP (International Center for Theoretical Physics) 2006-2014.

Additional affiliations

October 2015 - November 2018

July 2014 - August 2014

June 2013 - July 2013

**University of Lorraine, Metz, France**

Position

- Invited Professor

Education

October 1996 - July 2000

## Publications

Publications (225)

Spectroscopic investigation of lanthanum monofluoride molecule LaF is carried out by ab-initio methods and all the observed band systems are predicted through the fine structure of LaH. This structure consisted of 67 Ω(±) states is calculated by taking into account the spin-orbit coupling effect of lanthanum. Therefore, these Ω(±) states are degene...

Full potential linearized augmented plane wave method plus local orbitals (FP-LAPW + lo) on the basis of Density Functional Theory (DFT) is called to study the structural, electronic, elastic, optical, thermodynamic and transport properties of four different phases of Ga2O3 denoted by α, β, δ, and ε. The calculated gap energy Eg for the stable poly...

Graphene is a promising plasmonic material that can overpass the drawbacks of
the currently used metals for plasmonic applications. Over the last decade, graphene
has drawn a lot of attention since it is the �rst fabricated 2D material and due to
its outstanding properties, that can a�ect almost every �eld in our life. However,
due to its electroni...

In this work, we have investigated the structural, electronic and thermodynamic properties of GaP\(_{1-x}\)Sb\(_{x}\) and AlP\(_{1-x}\)Sb\(_{x}\) ternary alloys for a number of ordered structures and compositions in a series of first-principles calculations within the density functional theory, using full potential-linearised augmented plane-wave (...

A density functional theory study of the effect of the adsorption of a mixture of potassium salt and an imidazolium-based ionic liquid on the electronic and optical properties of graphene and borophene is performed. This addition leads to a downward shift of the Dirac cone for both structures due to the electron transferred from potassium to the gr...

Interpreting the interaction between the amorphous silica surface and water is a key step to understand its phys-icochemical properties. However, due to the flexibility of the structure and the distribution of types and geome-tries of the silanols one can obtain a broad range of interaction energies, as was already shown in former studies. This tim...

Co-precipitation and solid-state reaction techniques were used to synthesize BaFe12O19 nanoparticles and (BaFe12O19)x(Bi,Pb)-2223 superconducting samples, with 0.00≤x(wt%)≤1.5, respectively. Hard ferromagnetic BaFe12O19 nanoparticles had hexagonal structure with an average size of 63 nm. The structure of the superconducting samples reveal that the...

We present a comparative density functional theory study of the electronic and optical properties of graphene and borophene with an adsorbed ionic liquid. The Dirac cones of these two-dimensional nanostructures are not affected by the presence of the ionic liquid close to sheets, not even in the borophene one in which a very small charge transfer t...

Hypothesis: One of the main drawbacks of metal-supported materials, traditionally prepared by the impregnation of metal salts onto pre-synthesized porous supports, is the formation of large and unevenly dispersed particles. Generally, the larger are the particles, the lower is the number of catalytic sites. Maximum atom exposure can be reached with...

In the present work we include the electrons that enter the skin-layer seeing their effect on the electrical conductivity and the impedance of the metal in both cases of normal and anomalous skin effects. The τ-approximation is used in order to derive new formulas for the electrical conductivity and surface impedance of the normal metal based on th...

As a major source of renewable resources, the valorization of lignocellulosic biomass is one pillar of the future economy. Lignin consists of aryl ether units connected by ether and alkyl bonds, whose cleavage yields monomeric phenols and methoxy phenols. Thus, the pyrolysis of lignin produces oxygenated bio-oils (20-45%) with poor fuel efficiency,...

The main goal of this thesis is the achievement of further understanding on various hot topics related to Spintronics. The name Spintronics is a combination word made of spin and electronics. Electronics concern the creation and control of electron currents via their charge, which is well known as charge current, while the spin provides a new optio...

In this work, first principle calculations of structural, electronic, elastic and optical properties of novel AgBr1−xIx ternary alloys in the rock-salt (B1) and zinc-blende (B3) structures were presented. The calculations were performed using the full-potential linear muffin-tin orbital (FP-LMTO) method within the framework of the density functiona...

The adsorption of Potassium atom on graphene doped with Nitride, Boron, and Boron nitride hexagons is studied using DFT with LDA and GGA for both spin and non-spin polarization calculations. The distortion in graphene resulting from Boron nitride doping is unnoticeable; alternatively, pure Boron and Nitrogen hexagons introduce high level of distort...

The structural, electronic, magnetic, thermal and elastic properties of Zn\(_{1-x}\)TM\(_{x}\)Se (TM \(=\) Mn, Co and Fe) ternary alloys are investigated at x = 0, 0.25, 0.50, 0.75 and 1.00 in the zincblende (B3) phase. The calculations are performed using all-electron full-potential linearised augmented plane-wave (FP-LAPW) method within the frame...

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 upgrading of lignin-derived bio-oils involves a HydroDeOxygenation (HDO) reaction through either the Hydrogenation (Hyd) or the Direct DeOxygenation (DDO) route, the latter limiting hydrogen consumption. Herein, dispersion-corrected DFT has been used to evaluate the adsorption behavior of phenol (as a representative model of bio-oils) and two b...

The effect of nanosized particles NiO addition on the Vickers microhardness of polycrystalline SmBa2Cu3O7-δ was investigated.
Various amounts of nanosized particles NiO (x = 0.00, 0.02, 0.04, 0.08, and 0.12 wt%) were added to SmBa2Cu3O7-δ prepared by
the solid-state reaction method. Sample characterizations were carried out using X-ray powder diffr...

The structural, electronic, magnetic, thermal and elastic properties of Zn 1−x TM x Se (TM = Mn, Co and Fe) ternary alloys are investigated at x = 0, 0.25, 0.50, 0.75 and 1.00 in the zincblende (B3) phase. The calculations are performed using all-electron full-potential linearised augmented plane-wave (FP-LAPW) method within the framework of the de...

The structural, electronic, magnetic, thermal and elastic properties of Zn 1−x TM x Se (TM = Mn, Co and Fe) ternary alloys are investigated at x = 0, 0.25, 0.50, 0.75 and 1.00 in the zincblende (B3) phase. The calculations are performed using all-electron full-potential linearised augmented plane-wave (FP-LAPW) method within the framework of the de...

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 aim of this work is to investigate the effect of BaFe12O19 nanoparticles on the microstructure, phase formation and mechanical properties of (Bi,Pb)-2223 superconducting phase. Co-precipitation and solid-state reaction techniques were used to synthesize BaFe12O19 nanoparticles and (BaFe12O19)x(Bi,Pb)-2223 superconducting samples with , respecti...

First-principles calculations of the structural, electronic, optical and thermal properties of chalcopyrite CuXTe2 (X=Al, Ga, In) have been performed within density functional theory using the full-potential linearized augmented plane wave (FP-LAPW) method, by employing for the exchange and correlation potential the approximations WC-GGA and mBJ-GG...

The full-potential linearized-augmented plane wave calculations based on density functional theory are performed to study the structural, electronic, optical and thermodynamic properties of scandium chalcogenides ScX (X = S, Se, Te) and their ternary alloys at equilibrium as well as under pressure. The revised Perdew–Burke–Ernzerhof generalized gra...

HDO process includes several possible mechanisms (Demethoxylation DMO, Demethylation DME…). This study focuses on phenol deoxygenation routes: Hydrogenation of aromatic ring before C-O bond cleavage (HYD) or Direct C-O bond cleavage - Direct Deoxygenation (DDO). This investigation aims to promote the second route (DDO) in order to increase aromatic...

Abstract
In this work, we report the results of the structural, electronic, elastic and thermodynamic properties of the ternary AgGaTe2 and AgInTe2 chalcopyrites semiconductors as well as their mixed crystals AgIn1-xGaxTe2 using the full-potential linearized augmented plane wave (FPLAPW)) within density functional theory (DFT). The optimized equili...

Mesoporous Ferrisilicate materials show good performance when used as catalysts for Hydrodeoxygenation (HDO) reaction of bio-oils derived from lignin pyrolysis. They are commonly synthesized by iron salt impregnation of pre-synthetized silica material or by direct hydrothermal synthesis in presence of an iron source. These two methods enable only t...

Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional theory (DFT). A number of practical algorithms to take into account dispersion interactions are tested, from empi...

HDO includes two deoxygenation routes: Hydrogenation of aromatic ring before C-O bond cleavage (HYD) or Direct C-O bond cleavage - Direct Deoxygenation (DDO). This investigation aims to promote the second route (DDO) in order to increase aromatics production under lower H2 pressure. So far, literature on bio-oils valorization under HDO conditions r...

In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1−x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation...

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite \(\hbox {MgXAs}_{2}\) (\(\hbox {X}=\hbox {Si}, \hbox {Ge}\)) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium struct...

The alkaline earth metal chalcogenides are being intensively investigated because of their advanced technological applications, for example in photoluminescent devices. In this study, the structural, electronic, thermodynamic and thermal properties of the BaSe1−x Te x alloys at alloying composition x = 0, 0.25, 0.50, 0.75 and 1 are investigated. Th...

The structural and electronic properties of the AlSb and BSb compounds and of the Al1-xBxSb ternary alloys are investigated using the full potential-linearized augmented plane wave method (FP-LAPW) based on density functional theory (DFT). The lattice constant of the Al1-xBxSb alloys exhibits a marginal deviation from Vegard's law and a small devia...

Density Functional Theory (DFT) calculations are performed to investigate the interaction of CO, H2O, and phenol on silica surface. This will highlights the effect of the silanols (types and distribution) on the adsorption properties of the silica surface.

The IEEE International Conference on Microelectronics (ICM) has been held in numerous countries across the Southern Europe, North Africa, and Western and Southern Asia for the past 28 years. The 29th edition of the conference will be hosted by Arts, Sciences & Technology University in Lebanon (AUL) at the Crowne Plaza Hotel, Hamra, Beirut in Decemb...

Ab initio calculations based on density functional theory using the full-potential linearized augmented plane wave method have been carried out to find the structural stability of different crystallographic phases, the pressure-induced phase transition and the electronic properties of the magnesium chalcogenides MgS, MgSe and MgTe. The zinc blende...

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X = Si, Ge) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement wit...

Hollow magnetic nanoparticles (HMNPs), Shell/shell structure, Iron oxide, NiO, Spin canting and spin disorder, Exchange Bias coupling, 57Fe Mössbauer Spectrometry, Magnetic measurements, Monte Carlo simulation.

The work outlines the results of numerical simulation, within the density functional
theory (DFT), of equilibrium crystal structures and electronic characteristics of several
binary or (pseudo)ternary semiconductors based on Cu, In, Ga and Se. The compounds
under study share similar short-range order features (tetrahedral environment
of both cation...

We report on the investigation of the structural and physical properties of the Co2VZ (Z = Al, Ga) Heusler alloys, with L21 structure, through first-principles calculations involving the full potential linearized augmented plane-wave method within density functional theory. These physical properties mainly revolve around the electronic, magnetic an...

The electronic structure of four polytypes (beta, gamma, delta and epsilon) of hexagonal GaSe and InSe is calculated from first principles, using the WIEN2k and VASP codes and PBEsol prescription for the exchange-correlation potential, aiming specifically at elucidating the crystallographic parameters and comparing the energy placement of correspon...

The effect of surface anisotropy on the magnetic ground state of hollow maghemite nanoparticles is investigated using atomistic Monte Carlo simulation. The computer modeling is carried on hollow nanostructures as a function of size and shell thickness. It is found that the large contribution of the surface anisotropy imposes a “throttled” spin stru...

Density functional theory (DFT) based on the full-potential linearized augmented plane wave (FP-LAPW) method is used to investigate the structural, electronic, magnetic and thermal properties of Co2CrxFe1-xX (X=Al, Si) full Heusler alloys, with L2(1) structure. The structural properties and spin magnetic moments are investigated by the generalized...

Crystallographic and electronic structures of binary compounds GaSe and InSe, known to exist in several polytype modifications, are discussed in comparison with those of chalcopyrite-type CuInSe2, CuGaSe2, and their solid solutions. The results are obtained within the density-functional theory (DFT), using two calculation codes, WIEN2k and VASP. Th...

Structural, electronic, optical and thermodynamic properties of the SrTe1−x
Ox
alloys (0 ≤ x ≤ 1) in rock-salt phase are calculated using the full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential for structural properties was calculated by the standard local density appr...

The principal purpose of this work is to further the understanding of the structural, electronic, and thermodynamic properties of the SrxCa1–xS alloys (0≤x ≤1) in Rock-salt phase using the full potential augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential for structural properties was calculate...

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1–x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu–Cohen ge...

Density functional theory (DFT) based on the full-potential linearized augmented plane wave (FP-LAPW) method is used to investigate the structural, electronic, magnetic and thermal properties of Co2CrxFe1−xX (X=Al, Si) full Heusler alloys, with L21 structure. The structural properties and spin magnetic moments are investigated by the generalized gr...

Ab initio full-potential linearised augmented plane wave (FP-LAPW) method within density functional theory is applied to
study the effect of composition on the structural, electronic and thermodynamic properties of CuBrxI1−x ternary alloy. The
structural properties at equilibrium are investigated by using the new form of generalised gradient approx...

The structural, elastic, thermal and electronic properties of perovskite hydrides SrLiH3 and SrPdH3 have been investigated using the all-electron full-potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). For the exchange-correlation potential, local-density approximation (LDA) and generalized gradient...

The apparently universal 1-bond 2-mode percolation behavior in the Raman spectra of zincblende semiconductor alloys is generally observed for the short bond only, and not for the long one. In this work we perform a combined high-pressure-backward/near-forward Raman study of the leading percolation-type (Zn,Be)Se alloy (~50 at.% Be), which exhibits...

In this paper, we report structural parameters, magnetic ordering and the electronic structure of the tetragonal and orthorhombic ternary iron arsenide compound BaFe2As2. Ab initio calculations are performed by the means of full-potential linearized augmented plane waves plus local orbitals method for both spin states. The local spin density plus H...

Ab initio full-potential linearised augmented plane wave (FP-LAPW) method within density functional theory is applied to study the effect of composition on the structural, electronic and thermodynamic properties of CuBrxI1−x ternary alloy. The structural properties at equilibrium are investigated by using the new form of generalised gradient approx...

First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnSx
Se1−x
ternary alloys using the full potential-linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized gradient approximation (WC-GGA) and Perdew–...

The prototype materials of the family Cu-In/Ga-Se of the chalcopyrite structure are CuInSe2 and CuGaSe2. They are since long under study, by both experimental and theoretical techniques. They are known to possess unique properties in what regards their radiation stability, to the point that the easily created radiation defects do not deteriorate th...

The structural, elastic, electronic and thermodynamic properties of BaxSr1-xS ternary alloys have been investigated using the full-potential (linearized) augmented plane wave method. The ground state properties, such as lattice constant, bulk modulus and elastic constants, are in good agreement with numerous experimental and theoretical data. The d...

Electronic models 1. Free electron model 2. Nearly free electron model 3. Tight-binding model 1 Electronic models