Search results for: M.B. Kanoun

Items from 1 to 14 out of 14 results

article

Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC

M.B. Kanoun, S. Goumri-Said, A.H. Reshak

Computational Materials Science > 2009 > 47 > 2 > 491-500

In this work, we investigate structural parameters, elastic stiffness, electronic, bonding and optical properties of four 211 MAX phases compounds, Ti ₂ SnC, Zr ₂ SnC, Hf ₂ SnC and Nb ₂ SnC. These systems exhibit nanolaminated structure where MC layers are interleaved with Sn. We employ first-principles calculations based on density functional theory (DFT) by means...

article

PtMn3N0.25: A potential candidate for spintronic applications by ab initio calculations

S. Goumri-Said, M.B. Kanoun, F. Calvayrac

Journal of Magnetism and Magnetic Materials > 2009 > 321 > 8 > 1012-1014

PtMn3N0.25 has been synthesized 36 years ago by Kren and coworkers [E. Kren, G. Kadar, M.M. Barberon, R. Fruchart, Int. J. Magn. 341 (1971) 344] but this compound remains unexplored till date. In this paper, we present a theoretical study of PtMn3N0.25 system, based on the ab initio method. We investigate the structural, electronic and magnetic properties of PtMn3N0.25 in two phases: hexagonal close...

article

Analysis of Mn K edge X-ray absorption spectrum in Al1-xMnxN by full potential calculations

M.B. Kanoun, S. Goumri-Said

Physica B: Physics of Condensed Matter > 2008 > 403 > 17 > 2847-2850

Electronic structure of the diluted magnetic semiconductor Al0.9375Mn0.0625N in wurtzite phase and X-ray absorption spectrum at K edge of Mn are investigated using first principle calculations within density functional theory. From our theoretical absorption spectrum, we give a detailed interpretation of pre-edge peaks. We conclude that the valence state of Mn in (Al,Mn)N is +3.

article

Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2

S. Goumri-Said, M.B. Kanoun

Computational Materials Science > 2008 > 43 > 2 > 243-250

In this paper, we report theoretical calculations based on ab initio total energy calculations using the full potential linearized augmented plane wave (FP-LAPW) method and the plane wave method with ultrasoft pseudo-potential (UPP) scheme in the frame of generalized gradient approximation (GGA). These calculations are the first step in the investigation of structural, electronic properties of Damiaoite...

article

Investigation of structural stability and electronic properties of CuN, AgN and AuN by first principles calculations

M.B. Kanoun, S. Goumri-Said

Physics Letters A > 2007 > 362 > 1 > 73-83

First-principles density-functional theory calculations using the full-potential (linearized) augmented plane waves plus local orbitals (FP-L/APW+lo) method within the local-density approximation (LDA) and the generalized gradient approximation (GGA) have been performed. We investigate the structural stability, bulk electronic and physical properties of a series of noble metal nitrides: CuN, AgN,...

article

Ab initio study of electronic structures and magnetism in ZnMnTe and CdMnTe diluted magnetic semiconductors

A.E. Merad, M.B. Kanoun, S. Goumri-Said

Journal of Magnetism and Magnetic Materials > 2006 > 302 > 2 > 536-542

In this work, we aimed to examine the spin-polarized electronic band structures, the local densities of states as well as the magnetism of ZnMnTe- and CdMnTe-diluted magnetic semiconductors (DMSs) in the ferromagnetic phase, and with 25% of Mn. The calculations are performed by the recent ab initio full potential augmented plane waves plus local orbitals (FP−L/APW+lo) method within the spin-polarized...

article

Full-potential investigation of the electronic and optical properties of stressed CdTe and ZnTe

A.E. Merad, M.B. Kanoun, G. Merad, J. Cibert, more

Materials Chemistry and Physics > 2005 > 92 > 2-3 > 333-339

A new first principles method was performed in order to study systematically and more accurately the electronic and optical properties of stressed CdTe and ZnTe. Our calculations are based on the full-potential augmented plane wave plus local orbitals approach including d-metal states in the valence bands. The pressure coefficients of the band gaps and deformation potentials were determined. The sublinear...

article

Prediction study of elastic properties under pressure effect for zincblende BN, AlN, GaN and InN

M.B. Kanoun, A.E. Merad, G. Merad, J. Cibert, more

Solid State Electronics > 2004 > 48 > 9 > 1601-1606

We have performed a first-principles full-potential augmented-plane wave plus local orbitals (FP-APW+lo) calculations with density functional theory in local density approximation, in aim to determine and predict the pressure dependence of elastic constants of BN, AlN, GaN and InN compounds. From our results, we sustain the idea of no evidence that the soft acoustic mode is responsible for the phase...

article

Propertiesofstrainedzinc-blendeGaN:first-principlesstudy

M.B. Kanoun, A.E. Merad, J. Cibert, H. Aourag, more

Journal of Alloys and Compounds > 2004 > 366 > 1-2 > 86-93

In this paper, we present a theoretical study of structural, elastic and electronic properties for zinc-blende GaN using the full-potential augmented plane wave plus local orbitals (FP-APW+LO) method. The equilibrium lattice constants, the bulk modulus, the full set of cubic elastic constants as well as internal strain parameter are determined. The strain-induced changes at the low pressures in the...

article

Ab initio study of electronic properties of zincblende AlN and deformation potentials under hydrostatic stress

A.E. Merad, M.B. Kanoun, J. Cibert, H. Aourag, more

Materials Chemistry and Physics > 2003 > 82 > 2 > 471-477

We report ab initio calculations of the structural and electronic properties of zincblende AlN. The electronic energy levels and ionicity character are studied under hydrostatic pressure effect. Several deformation potentials are obtained. The study is focused on the all electron full potential-linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). Our results...

article

Molecular-dynamics simulations of structural and thermodynamic properties of ZnTe using a three-body potential

M.B. Kanoun, A.E. Merad, H. Aourag, J. Cibert, more

Solid State Sciences > 2003 > 5 > 9 > 1211-1216

A three-body potential (Tersoff potential) coupled with a molecular-dynamics (MD) method have been used to calculate structural and thermodynamic properties of ZnTe in zinc-blende phase. Both of lattice constant and bulk modulus are computed as important ground-state properties, also is determined the cohesive energy. All these properties will be calculated in rock-salt phase where an appropriate...

article

Stress-dependence tight binding study of tellurium-based II-VI semiconductors

A.E. Merad, M.B. Kanoun, J. Cibert, H. Aourag, more

Physics Letters A > 2003 > 315 > 1-2 > 143-149

We have performed the sp ³ s ^* semi-empirical tight-binding method (TB) with the scaling law and the Murnaghan's equation of state (EOS) in order to study the electronic structure of zinc blend CdTe and ZnTe under hydrostatic pressure effect. We have determined the nonlinear pressure dependence of the direct band gap. We have shown that the nonlinear increase of the direct gap is dominated...

article

Electronic and optical properties of CdTe under hydrostatic pressure effect

A.E. Merad, M.B. Kanoun, H. Aourag, J. Cibert, more

Superlattices and Microstructures > 2002 > 32 > 1 > 25-34

We have determined the pressure dependence of the direct bandgap, ionicity, transverse effective charge and refractive index for CdTe. The study is performed using the sp ³ s ^* semi-empirical tight-binding method with the scaling law and Murnaghan`s equation of state. All these properties were found to have a sublinearity behaviour with the pressure. The results are compared with other...

article

Molecular-dynamics study of the structural, elastic and thermodynamic properties of cadmium telluride

M.B. Kanoun, W. Sekkal, H. Aourag, G. Merad

Physics Letters A > 2000 > 272 > 1-2 > 113-118

In this work, structural, elastic and thermodynamic properties of cubic cadmium telluride (c-CdTe) have been investigated by molecular-dynamics (MD) simulation using the well-tested Tersoff potential under pressure and by varying temperature. Fundamental bulk properties, elastic constants, thermal expansion coefficient, heat capacity and Gruneisen parameter have been studied. The structural properties...

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Keywords

ELASTIC CONSTANTS (3)
ELECTRONIC STRUCTURE (3)
PRESSURE EFFECT (3)
ZNTE (3)
CDTE (2)
FP-APW+LO METHOD (2)
(FP−L/APW+LO) METHOD (1)
AB INITIO CALCULATION (1)
AB-INITIO (1)
ALMNN (1)
ALN (1)
CDMNTE (1)
CERAMIC MAX (1)
CUBIC GROUP-III NITRIDES (1)
DAMIAOITE PTIN2 (1)
DEBYE MODEL (1)
DEFORMATION POTENTIAL CONSTANTS (1)
DEFORMATION POTENTIALS (1)
DILUTED MAGNETIC SEMICONDUCTORS (1)
ELECTRONIC DESCRIPTION (1)
ELECTRONIC PROPERTIES (1)
FERROMAGNETIC PHASE (1)
FIRST PRINCIPLE CALCULATIONS (1)
FP-L/APW+LO (1)
FP-LAPW (1)
FULL-POTENTIAL AUGMENTED PLANE WAVE PLUS LOCAL ORBITALS METHOD (1)
GAN (1)
MAGNETIC MOMENTS (1)
MAGNETIC PROPERTY (1)
MECHANICAL STABILITY (1)
MOLECULAR-DYNAMICS (MD) (1)
OPTICAL PROPERTIES (1)
POTENTIAL SPINTRONIC APPLICATION (1)
REFRACTIVE INDEX (1)
SPIN-ELECTRONIC BAND STRUCTURES (1)
STRUCTURAL PROPERTIES (1)
TERSOFF MODEL (1)
THERMODYNAMIC PROPERTIES (1)
THERMODYNAMICS (1)
TIGHT BINDING METHOD (1)
TIGHT BINDING METHOD, II–VI SEMICONDUCTORS. (1)
X-RAY ABSORPTION SPECTRUM (1)
ZNMNTE (1)
more

Journal

Physics Letters A (3)
Computational Materials Science (2)
Journal of Magnetism and Magnetic Materials (2)
Materials Chemistry and Physics (2)
Journal of Alloys and Compounds (1)
Physica B: Physics of Condensed Matter (1)
Solid State Electronics (1)
Solid State Sciences (1)
Superlattices and Microstructures (1)

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