Author
Adlane Sayede
Other affiliations: University of Colorado Colorado Springs, Centre national de la recherche scientifique, Saarland University ...read more
Bio: Adlane Sayede is an academic researcher from Artois University. The author has contributed to research in topics: Density functional theory & Spintronics. The author has an hindex of 20, co-authored 67 publications receiving 996 citations. Previous affiliations of Adlane Sayede include University of Colorado Colorado Springs & Centre national de la recherche scientifique.
Papers published on a yearly basis
Papers
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TL;DR: In this article, the electronic structure and magnetic properties of CoRuFeZ (Z = Si, Ge, and Sn) quaternary Heusler compounds were investigated using the full-potential linearized augmented plane wave (FPLAPW) method in framework of the density functional theory (DFT).
72 citations
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TL;DR: In this article, the structural, electronic and magnetic properties of CoMnCrZ (Z = Al, Si, Ge, As) quaternary Heusler compounds were investigated using full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation (GGA).
Abstract: First-principles approach is used to study the structural, electronic and magnetic
properties of CoMnCrZ (Z = Al,
Si, Ge and As) quaternary Heusler compounds, using full-potential linearized augmented
plane wave (FP-LAPW) scheme within the generalized gradient approximation (GGA). The
computed equilibrium lattice parameters agree well with the available theoretical data.
The obtained negative formation energy shows that CoMnCrZ (Z = Al, Si, Ge, As) compounds have strong
structural stability. The elastic constants C
ij
are calculated
using the total energy variation with strain technique. The polycrystalline elastic moduli
(namely: the shear modulus, Young’s modulus, Poisson’s ratio, sound velocities, Debye
temperature and melting temperature were derived from the obtained single-crystal elastic
constants. The ductility mechanism for the studied compounds is discussed via the elastic
constants C
ij
. Our calculations
with the GGA approximation predict that CoMnCrGe, CoMnCrAl, CoMnCrSi and CoMnCrAs are
half-metallic ferrimagnets (HMFs) with a half-metallic gap E
HM
of 0.03 eV, 0.19 eV,
0.34 eV and 0.50 eV for, respectively. We also find that the half-metallicity is
maintained on a wide range of lattice constants.
52 citations
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TL;DR: Refractive indices of In"xGa"1"-"xN structure have not been studied, and this seems to be particularly interesting in the integrated optics domain or optical waveguides realization, because the growth of GaN is easier than the grow of In"-xGa"-xN.
49 citations
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TL;DR: In this article, the electronic structure and magnetic properties based on density functional theory within the generalized gradient approximation (GGA) and GGA plus modified Becke and Johnson as the exchange correlation for XCsSr (X = C, Si, Ge, and Sn) half-Heusler compounds were studied.
44 citations
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TL;DR: In this paper, the structure and electronic properties of the α-MoO3 were studied with periodic LAPW calculations with the results in excellent agreement with the reported experimental pseudo-cubic results.
41 citations
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01 Feb 1995
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg
1,652 citations
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TL;DR: Water is the solvent of life and makes up about 60% of the mass of the human body, but it is rarely used as a primary solvent in synthetic organic chemistry, although there is a growing body of work related to organic chemistry in water.
Abstract: Water is truly ubiquitous. Approximately 80% of the earth’s surface is covered by water, although only 1% of this is drinkable water. Water is the solvent of life and makes up about 60% of the mass of the human body. The majority of synthetic organic chemistry carried out in research laboratories or industrial processes utilizes organic solvents, however. Organic solvents have a number of attractive features: they will dissolve a wide range of organic compounds, they come with a variety of properties, and they are often volatile and easily removed. Unfortunately, organic solvents are often toxic, flammable, and nonrenewable and have low heat capacities. In contrast, water is nontoxic and nonflammable, has a high heat capacity, and is relatively inexpensive. Of course water has some significant drawbacks as a solvent: it is a poor solvent for most organic molecules, and it is highly reactive with many classes of reagents. Because of these drawbacks, water is rarely used as a primary solvent in synthetic organic chemistry, although there is a growing body of work related to organic chemistry in water.1-3
441 citations
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TL;DR: This review summarizes the recent development of perovskite photocatalysts and their applications in water splitting and environmental remediation, discusses the theoretical modelling and calculation ofPerovskites, and presents the key challenges and perspectives on the research of each of these materials.
Abstract: The development and utilization of solar energy in environmental remediation and water splitting is being intensively studied worldwide. During the past few decades, tremendous efforts have been devoted to developing non-toxic, low-cost, efficient and stable photocatalysts for water splitting and environmental remediation. To date, several hundreds of photocatalysts mainly based on metal oxides, sulfides and (oxy)nitrides with different structures and compositions have been reported. Among them, perovskite oxides and their derivatives (layered perovskite oxides) comprise a large family of semiconductor photocatalysts because of their structural simplicity and flexibility. This review specifically focuses on the general background of perovskite and its related materials, summarizes the recent development of perovskite photocatalysts and their applications in water splitting and environmental remediation, discusses the theoretical modelling and calculation of perovskite photocatalysts and presents the key challenges and perspectives on the research of perovskite photocatalysts.
396 citations
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TL;DR: In this article, europium doping of CsPbI2Br stabilizes the α phase of this inorganic perovskite at room temperature, and the authors demonstrate a maximum power-conversion efficiency of 13.71% for an inorganic PSC with the C'sPb0.95Eu0.05I 2Br perovsite.
360 citations
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TL;DR: It is demonstrated that there is still room for discovering new combinations of light elements including boron and hydrogen, leading to complex hydrides with extreme flexibility in composition, structure and properties, as well as new synthetic strategies along with structural, physical and chemical properties.
Abstract: A wide variety of metal borohydrides, MBH4, have been discovered and characterized during the past decade, revealing an extremely rich chemistry including fascinating structural flexibility and a wide range of compositions and physical properties. Metal borohydrides receive increasing interest within the energy storage field due to their extremely high hydrogen density and possible uses in batteries as solid state ion conductors. Recently, new types of physical properties have been explored in lanthanide-bearing borohydrides related to solid state phosphors and magnetic refrigeration. Two major classes of metal borohydride derivatives have also been discovered: anion-substituted compounds where the complex borohydride anion, BH4−, is replaced by another anion, i.e. a halide or amide ion; and metal borohydrides modified with neutral molecules, such as NH3, NH3BH3, N2H4, etc. Here, we review new synthetic strategies along with structural, physical and chemical properties for metal borohydrides, revealing a number of new trends correlating composition, structure, bonding and thermal properties. These new trends provide general knowledge and may contribute to the design and discovery of new metal borohydrides with tailored properties towards the rational design of novel functional materials. This review also demonstrates that there is still room for discovering new combinations of light elements including boron and hydrogen, leading to complex hydrides with extreme flexibility in composition, structure and properties.
308 citations