Search

The structural, electronic as well as the magnetic properties of the Co2CrX (XAl, Ga and In) full-Heusler alloy have been studied using first-principles calculations performed in the framework of density functional theory (DFT) within the generalized gradient approximation (GGA). It was taken into account both possible L21 structures (i.e. Hg2CuTi- and Cu2MnAl-type). Basically, for all compounds, the Cu2MnAl-type structure is energetically more stable than Hg2CuTi-type structure at the equilibrium volume. The electronic structure calculations for Co2CrAl reveal that half-metallic (HM) character in Cu2MnAl-type structure, Co2CrGa show nearly HM behavior and Co2CrIn has a metallic character. The predicted total magnetic moment is for Co2CrX (XAl, Ga) which is in good convergence with the Slater-Pauling (SP) rule. [ABSTRACT FROM AUTHOR]

In this paper, we present a theoretical study of structural, electronic and magnetic properties for zinc-blende GaTMN(TM = Cr, Fe, Mn, V) using the full-potential augmented plane wave (FP-APW) method with local-spin density approximation (LSDA). We have analysed the dependence of structural parameters values on the composition x in the range of x=0.25, x=0.50. Also, the role of p-d hybridisation is analysed by partial (PDOS) and total density of states (TDOS). The magnetic moment of GaTMN has been studied by increasing the concentration of TM atom. The TM atom is the most important source of the total magnetic moment in these alloys, while the contributions from Ga and N are minor. In addition our results verify the half-metallic ferromagnetic character of TM doped GaN. [ABSTRACT FROM AUTHOR]

We investigate the structural, electronic, and magnetic properties of (M = Fe, Mn)-based zinc blende diluted magnetic semiconductors (DMS) (Al, Ga, In)MN for ( x=0.0625,0.125,0.25), using first-principles calculations with the full-potential linearized augmented plane waves (FP-LAPW) method within the density functional theory and local spin-density approximation. The analysis of electronic structures and magnetic properties show that (Al, Ga, In)FeN at ( x=0.0625,0.125,0.25) are magnetic insulators, and InMnN at ( x=0.0625,0.125) are metallic in nature. On the other hand the (Al, Ga)MnN at ( x=0.0625,0.125,0.25) and InMnN are half-metallic ferromagnets with magnetic spin polarization of 100 %, where the ferromagnetic ground states result from a double-exchange mechanism, and these compounds are predicted to be good candidates for spintronic applications. [ABSTRACT FROM AUTHOR]

Abstract: First-principles calculations, by means of the full-potential augmented plane wave method using the local density approximation, were carried out for the structural and electronic properties of ZnS x Se1−x ordered alloys. We have investigated the lattice parameters, and band-gap energies. The lattice constant a exhibits a linear variation versus composition. The calculated band structures show direct band-gaps at Γ for the whole composition. We obtain a downward bowing with the strongest contribution due to the structural relaxation. The charge-transfer and volume deformation contributions to the band-gap bowing parameter are found to be negligible. [Copyright &y& Elsevier]