Search

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]

The structural, electronic and magnetic properties of beryllium chalcogenides such as BeS, BeSe and BeTe doped with magnetic vanadium (V) impurity as ternary Be 1− x V x Z (Z = S, Se and Te) compounds in zinc blende phase have been performed at concentration x = 0.25, by employing first-principles calculations of full-potential linearized augmented plane-wave method within the framework of density functional theory. The electronic structures of Be 0.75 V 0.25 Z (Z = S, Se and Te) compounds revealed a half-metallic ferromagnetic character with 100% spin polarized that emerges this behavior results from the band gap of minority spin and metallic nature of majority spin due to a strong hybridization between 3 d (V) and p (S, Se and Te) states dominating at Fermi level. According to the results of magnetic properties calculations, the total magnetic moments of Be 0.75 V 0.25 Z (Z = S, Se and Te) are integers Bohr magneton of 3 μ B that confirms the half-metallic behavior of these compounds. Therefore, the Be 0.75 V 0.25 Z (Z = S, Se and Te) compounds seem to be potential candidates to explore half-metallic ferromagnetism property for near future applications in spintronics. [ABSTRACT FROM AUTHOR]

Using the full-potential linearized augmented plane-wave method of first-principles calculations of density functional theory, we have performed a systematic investigations on the structural, electronic, and magnetic properties related to the spintronic applications for gallium phosphide GaP doped with 3 d transition metal (TM) atoms such as vanadium (V), chromium (Cr), and manganese (Mn) as ternary GaGa TMP diluted magnetic semiconductors (DMSs) in zinc-blende phase at concentrations x = 0.0625, 0.125, and 0.25. The analysis of electronic and magnetic properties with various concentrations ( x) of TM revealed that GaGa VP at ( x = 0.0625, 0.125, and 0.25) and Ga TMP (TM = Cr and Mn) at ( x = 0.0625 and 0.125) are half-metallic ferromagnets (HMF) with spin polarization of 100 %. The HMF character destroyed for GaGaCrP and GaGaMnP at higher concentration x = 0.25 of Cr and Mn. The half-metallic gap increases with decreasing in concentration of impurity, and therefore, the GaGa TMP, GaGaCrP, and GaGaMnP DMSs at low concentrations appear to be better candidates for spintronic applications. [ABSTRACT FROM AUTHOR]