First-Principles Investigation of Half-metallic Ferromagnetism in V-doped BeS, BeSe, and BeTe

Abstract

We have investigated the electronic structure and half-metallic ferromagnetism in zinc blende phase of Be1−x V x M (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 Be0.875V0.125S to Be0.875V0.125Se to Be0.875V0.125Te. 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.