Mechanical and magneto-electronic properties of half-metallic ferromagnetism in Ti-doped ZnSe and CdSe alloys: Ab initio study

In this article we have studied the structural, elastic, electronic and magnetic properties of Zn1-xTixSe and Cd1-xTixSe alloys at (x = 0.25, 0.50, 0.75) using first principles density functional theory calculations with local spin density approximation (LSDA) and generalized gradient approximation plus Hubbard parameter (GGA+U) as exchange-correlation potential. The physical properties of both alloys were investigated in the zinc-blend phase. The structural parameters at equilibrium are consistent with experimental and earlier theoretical predictions. The elastic constants are also computed and compared with the literature. The DOS curves of Zn1-xTixSe and Cd1-xTixSe alloys for all the concentrations show the existence of hybridization among Ti (3d) and Se (4p) states. The calculated exchange constants N0α(s-d) and N0β (p-d) are useful to determine the contribution in the valence band and conduction band and are also shows the magnetic character of these alloys. In addition, the p-d hybridization in the PDOS reduces local magnetic moment of Ti from its free space charge of 2 µB and results small magnetic moments on the nonmagnetic Zn, Cd and Se sites. The calculated negative values of formation energy (Ef) reveal that all the Zn1-xTixSe and Cd1-xTixSe alloys are thermodynamically stables. A larger/Smaller value of Curie temperature (TC) for all the Zn1-xTixSe and Cd1-xTixSe alloys shows the strong/low interaction among the magnetic atoms respectively.