The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science. S. 211-215

Investigation of the Structural, Elastic, Electronic, and Optical Properties of Half-Heusler CaMgZ (Z = C, Si, Ge, Sn, Pb) Compounds

Study of the structural, mechanical and thermodynamic properties of the new MAX phase compounds (Zr1-xTix)3AlC2

A series of full-Heusler based on rare earth Ag2YB (Y = Nd, Sm, Gd) are studied by linearized augmented plane waves with total potential (FP-LAPW) method. We have investigated the structural and elastic properties with generalized gradient approximation (GGA) using Perdew–Burke–Ernzehrof parameterization for electron exchange and correlation. We have found that our three compounds are stable in AlCu2Mn-type structure (FM) states that are ductile and anisotropic at equilibrium state. The lattice parameters, elastic constants, and their associated parameters are compared with other available experimental and theoretical results. The electronic and magnetic properties are studied with GGA and GGA + U approximations. Based on the quasi-harmonic Debye model, we have studied the variation of heat capacity and coefficient of thermal expansion as a function of temperature.

Structural, mechanical, magnetic, electronic, and thermal investigations of Ag2YB (Y = Nd, Sm, Gd) full-Heusler alloys

Investigation of structural, elastic, electronic, and magnetic proprieties for X2LuSb (X = Mn and Ir) full-Heusler alloys

The Vanadium-doping effect on physical properties of the Zr2AlC MAX phase compound

Structural and Optical Properties of N and Mn co-doped ZnO Thin Films Grown by Ultrasonic Spray Pyrolysis Method

We have performed ab initio calculations using the onsite exact exchange/hybrid functionals within the density functional theory to study the effect of the correlation and exchange interactions on the structural, electronic and magnetic properties of the hexagonal nickel sulphide (NiS) by varying the Fock exchange parameter value. The Perdew- Burke- Ernzerhof (PBE) calculation shows that the non magnetic state is the most stable, but the application of the onsite exact exchange/hybrid functionals for the correlated d electrons leads to get the anti-ferromagnetic AFM I state the most stable which is consistent with the experimental results. To get the semiconductor state we should use a α parameter value more than 0.05 which represents 5% of the Fock exchange. The α parameter has a big effect on the unit cell volume but there is a little effect on the c/a ratio. The magnetic moment and band gap are widely influenced by the exchange and correlation interactions. We have also investigated the effect of the lattice parameters on the magnetic and electronic properties.

The effect of the correlation and exchange interactions on the electronic and magnetic properties of the hexagonal NiS using the onsite exact exchange/hybrid functionals

Abderrahmane Reggad

Papers

Study of the structural, mechanical and thermodynamic properties of the new MAX phase compounds (Zr1-xTix)3AlC2

The Vanadium-doping effect on physical properties of the Zr2AlC MAX phase compound

Structural and Optical Properties of N and Mn co-doped ZnO Thin Films Grown by Ultrasonic Spray Pyrolysis Method

The effect of the correlation and exchange interactions on the electronic and magnetic properties of the hexagonal NiS using the onsite exact exchange/hybrid functionals

Structural and physical properties of intermetallic compounds Re3Pd2Sn2, (Re= Yb, Eu)