Search results for: L. Djabri

Authors: S. Louhibi-Fasla, H. Rekab Djabri, H. Achour

Abstract:

The aim of this work is to investigate the structural phase-transitions and electronic properties of copper halides. Our calculations were performed within the PLW extension to the first principle FPLMTO method, which enables an accurate treatment of all kinds of structures including the open ones. Results are given for lattice parameters, bulk modulus and its first derivatives in five different surface phases, and are compared with the available theoretical and experimental data. In the zinc-blende (B3) and PbO (B10) phases, the fundamental gap remains direct with both the top of VB and the bottom of CB located at Γ.

Keywords: FPLMTO, structural properties, Copper halides, phase transitions, ground state phase

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Authors: Hamza Rekab Djabri, Salah Daoud

Abstract:

The present paper deals with the computational of structural and electronic properties of ThC and ThN compounds using density functional theory within generalized-gradient (GGA) apraximation and local density approximation (LDA). We employ the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the Lmtart code. We have used to examine structure parameter in eight different structures such as in NaCl (B1), CsCl (B2), ZB (B3), NiAs (B8), PbO (B10), Wurtzite (B4) , HCP (A3) βSn (A5) structures . The equilibrium lattice parameter, bulk modulus, and its pressure derivative were presented for all calculated phases. The calculated ground state properties are in good agreement with available experimental and theoretical results.

Keywords: DFT, GGA, LDA, properties structurales, ThC, ThN

Procedia PDF Downloads 66

Authors: Rekab Djabri Hamza, Daoud Salah

Abstract:

We report first-principles calculations of structural and magnetic properties of TmAs compound in zinc blende(B3) and CsCl(B2), structures employing the density functional theory (DFT) within the local density approximation (LDA). We use the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the LMTART-MINDLAB code (Calculation). Results are given for lattice parameters (a), bulk modulus (B), and its first derivatives(B’) in the different structures NaCl (B1) and CsCl (B2). The most important result in this work is the prediction of the possibility of transition; from cubic rocksalt (NaCl)→ CsCl (B2) (32.96GPa) for TmAs. These results use the LDA approximation.

Keywords: LDA, phase transition, properties, DFT

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Authors: H. Majour, L. Djabri

Abstract:

Many methods in the groundwater vulnerability have been developed in the world (methods like PRAST, DRIST, APRON/ARAA, PRASTCHIM, GOD). In this study, our choice dealt with two recent complementary methods using category mapping of index with weighting criteria (Point County Systems Model MSCP) namely the standard DRASTIC method and SI (Susceptibility Index). At present, these two methods are the most used for the mapping of the intrinsic vulnerability of groundwater. Two classes of groundwater vulnerability in the Biskra sandy aquifer were identified by the DRASTIC method (average and high) and the SI method (very high and high). Integrated analysis has revealed that the high class is predominant for the DRASTIC method whereas for that of SI the preponderance is for the very high class. Furthermore, we notice that the method SI estimates better the vulnerability for the pollution in nitrates, with a rate of 85 % between the concentrations in nitrates of groundwater and the various established classes of vulnerability, against 75 % for the DRASTIC method. By including the land use parameter, the SI method produced more realistic results.

Keywords: DRASTIC, SI, GIS, Biskra sandy aquifer, Algeria

Procedia PDF Downloads 457