The energetic electronic and magnetic structures of Fe2-xCoxVSn alloys: Ab-initio calculations

Density Functional Theory (DFT) calculations of a series of the nonstoichiometric Fe(2-x)Co(x)Vsn full Heusler alloy were carried out utilizing the full potential linearized augmented plane wave (FP-LAPW) method to investigate the electronic, energetic, and magnetic structures of the above systems. Unlike many concentration curves, increasing the cobalt concentration had a crucial effect on the spin polarization as it flattened at 100% at x=1.50, 1.75, and 2.00 where the half- metallic behavior was located with negative formation energy. Moreover, the total magnetic moment of the host material is found to increase with increasing Co concentration. Finally, the half metallic compounds found in some structures of this series might be useful in spintronic devices. (C) 2013 Elsevier BY. All rights reserved.