M. Zemouli

Abstracts

4 The Pressure Effect and First-Principles Study of Strontium Chalcogenides SrS

Authors: Amara Kadda, M. Zemouli, Benallou Yassine, Bouazza Boubakar, Soudini Belabbes, Arbouche Omar

Abstract:

The study of the pressure effect on the materials, their functionality and their properties is very important, insofar as it provides the opportunity to identify others applications such the optical properties in the alkaline earth chalcogenides, as like the SrS. Here we present the first-principles calculations which have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. The treatments of exchange and correlation effects were done by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential for the electronic. The pressure effect on the electronic properties was visualized by calculating the variations of the gap as a function of pressure. The obtained results are compared to available experimental data and to other theoretical calculations

Keywords: FP-LAPW, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, SrS, pressure effect

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3 The Microwave and Far Infrared Spectra of Acetaldehyde-d1 in vt=2

Authors: K. Amara, M. Zemouli, M. Elkeurti, A. Larrousi, L. H. Coudert, I. R. Medvedev, F. C. De Lucia, Atsuko Maeda, R. W. C. McKellar, D. Appadoo

Abstract:

Experimental and theoretical investigations of the microwave and far infrared spectra of CH3COD are reported. Two hundred twelve lines were identified in the far infrared spectrum recorded using the Canadian synchrotron radiation light source. Two thousand one hundred and sixty-eight lines in vt=0,1 and 216 in vt=2 have been measured in the microwave spectrum obtained using the fast scan submillimeter spectroscopic technique. A global analysis of the new data and of already available microwave lines has been carried out and yielded values for rotation–torsion parameters. The unitless weighted standard deviation of the fit is 1.6. 46 parameters and 216 lines were identified.

Keywords: torsion, CH3COD, the microwave spectra, far infrared spectra high resolution

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2 Molecular Dynamics Simulations of the Structural, Elastic and Thermodynamic Properties of Cubic GaBi

Authors: Y. Benallou, K. Amara, M. Zemouli, M. Elkeurti

Abstract:

We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Molecular Dynamics Simulations, structural phase transition, Gallium compounds, interatomic potential thermodynamic properties

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1 Molecular Dynamics Simulations of the Structural, Elastic, and Thermodynamic Properties of Cubic AlBi

Authors: Y. Benallou, K. Amara, M. Zemouli, M. Elkeurti

Abstract:

We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Molecular Dynamics Simulations, Thermodynamic Properties, aluminium compounds, interatomic potential, structural phase transition

Procedia PDF Downloads 167