Study of half-metallic ferromagnetism and elastic properties of Cd1-xCrxZ (Z=S, Se)

We have studied the structural, electronic and magnetic properties of Cd1-xCrxS and Cd1-xCrxSe diluted magnetic semiconductors in zinc blende (B3) phase at x = 0.25, 0.125 and 0.0625. The calculations have been performed using DFT (density functional theory) as implemented in SIESTA code using LDA (local density approximation) as exchange-correlation (XC) potential. Study of band structures and DOS (density of states) shows HMF (half-metallic ferromagnetic) nature of Cd1-xCrxS and Cd1-xCrxSe alloys. The calculated values of s-d exchange constant N alpha and p-d exchange constant N beta show the magnetic behavior of these compounds. Moreover, both DMSs retain their half-metallic nature at 0.25, 0.125 and 0.0625 concentrations with 100% spin polarization at Fermi level (E-F). Total magnetic moment of these compounds is due to 3d states of Cr atom and also existence of small induced magnetic moment on other non-magnetic atoms as well. HM robustness is also calculated as a function of lattice constants.