# Search results for: Tarik Ouahrani

Computational Materials Science > 2018 > 151 > C > 288-295

Theoretical Chemistry Accounts > 2017 > 136 > 10 > 1-9

_{2}up to 100 GPa. We particularize our results by means of the detailed ab initio study of its structural and dynamical properties. In fact, the compound shows disordered structure at 32 GPa which transforms at...

The European Physical Journal B > 2017 > 90 > 8 > 1-8

_{4}host material by means of pseudo-potential method within the framework of density functional theory. Zircon-type ThGeO

_{4}is found to undergo a pressure-driven phase transition to tetragonal scheelite structure, and beyond to monoclinic fergusonite ones. Emphasis is placed on the trends of the dynamical stability and anisotropic...

Materials Science in Semiconductor Processing > 2015 > 30 > Complete > 181-196

_{x}Ga

_{1−x}N

_{y}As

_{1−y}) was modeled at selected nitrogen compositions of y=3.125%, 6.25% and 9.375% lattice matched to gallium arsenide (GaAs). We pay attention to the In

_{x}Ga

_{1−x}N

_{y}As

_{1−y}alloy which can be perfectly lattice matched to the...

Materials Science in Semiconductor Processing > 2014 > 27 > Complete > 433-445

_{2}Hg□I

_{4}and Cu

_{2}Hg□I

_{4}defective compounds is studied from the point of view of the density functional theory. The pressure-induced changes chemical coordination and bonding nature were attributed to an order–disorder phase transition in the cation sublattice. Advantages of the analysis of the topology of the electron localization function...

Journal of Alloys and Compounds > 2014 > 610 > Complete > 372-381

_{2}(M=Be, Mg, Cd, Zn and Hg) compounds. Emphasis is placed on the trends of the dynamical stability and anisotropic behavior related to elastic components. A rigorous analysis of linear...

Open Physics > 2014 > 12 > 7 > 511-516

Open Physics > 2014 > 12 > 7 > 511-516

Central European Journal of Physics > 2014 > 12 > 7 > 511-516

*N*= 6 electrons. The method consists of describing the position vectors of electrons using complex coordinates and all the interaction energies with complex notation, whereby simplifications become possible. As is known, in this type of calculation, complicated expressions involving...

Journal of Alloys and Compounds > 2013 > 581 > Complete > 731-740

_{2}dichalcogenides have been reported. The chemical bonding is studied using the Quantum Theory of Atoms in Molecules (QTAIM). Then, the Seebeck coefficient, electrical resistivity, electrical conductivity,...

Materials Science in Semiconductor Processing > 2013 > 16 > 6 > 1454-1465

_{2}and InAlP

_{2}compounds. We use three arrangements of these compounds: CuAu-I, CuPt and chalcopyrite ones. Different approximations have been dealt with in order to predict valuable bands gaps energy using DFT...

Materials Science in Semiconductor Processing > 2013 > 16 > 4 > 1138-1147

_{x}As

_{1−x}alloys, we performed full-potential linearized augmented plane wave (FP-LAPW) calculations based on density functional theory. We assessed GaN

_{x}As

_{1−x}alloys for 0≤x≤1 using 16-atom special quasi-random structures. The generalized gradient approximation (GGA) of Wu and Cohen was used...

The European Physical Journal B > 2013 > 86 > 9 > 1-11

_{2}(X = Be, Mg, Cd, Zn and Hg) compounds are revisited through the partition of static thermodynamic properties under pressure. We pay attention to the metallization that occurs when the investigated compounds undergo a phase transition from chalcopyrite to the NaCl structure. Electron localization function analysis shows that the local valence basin attractors values decrease...

Physica B: Physics of Condensed Matter > 2012 > 407 > 18 > 3760-3766

_{2}Se

_{4}, CdAl

_{2}Se

_{4}and HgAl

_{2}Se

_{4}defect chalcopyrites has been studied in the framework of the quantum theory of atoms in molecules (AIM). The GW quasi-particle approximation is used to correct the DFT-underestimation of energy gap, and as a consequence the linear and nonlinear optical properties are significantly...

physica status solidi (b) > 248 > 3 > 712 - 718

_{2}compound. The valence...

Physica B: Physics of Condensed Matter > 2010 > 405 > 17 > 3658-3664

_{2}. The topological analysis of the electron density shows a clear polar bonding, with the integrated basin charges revealing a clear dominance of the covalent over the ionic character. The bonding analysis also...