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We have investigated the electronic structure and half-metallic ferromagnetism in zinc blende phase of BeVM (M=S, Se, Te) at concentration x=0.125 by employing a first-principles calculations within the framework of density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW), as implanted in the WIEN2k code with generalized gradient approximation functional proposed by Wu and Cohen (WC-GGA). The electronic properties exhibit half-metallic behavior. So the density of states shows the hybridization between the p (S, Se, Te) and 3d (V) states that creates the antibonding states in the gap, which stabilizes the ferromagnetic ground state associated with the double-exchange mechanism, whereas the spin polarized band structures depict half-metallic gap that increases from BeVS to BeVSe to BeVTe. These compounds are robust half-metallic ferromagnets with spin polarization of 100 % and predicted to be potential candidates for spin injection applications in spintronic devices. Therefore, our predictions require an experimental confirmation in the future. [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]