Abstract
In this study, density functional theory based ab-initio calculations are utilized to investigate the electronic and magnetic properties of new series of Half Heusler FeVX (where X=Si, Ge, Sn) compounds. We have considered the C1(b)-type structure of these materials in three atomic configurations, termed as alpha, beta, and gamma phases, in order to find the most stable geometric structure. The structural properties of all three phases have been determined and the effect of spin-polarization has been studied. Our calculated electronic properties. suggest that the studied materials under study are half-metallic (HM) ferromagnets and stable in the alpha-phase. We have also employed the modified Becke-Johnson (mBJ) local spin density approximation functional for a better description of the HM response of FeVX materials. We have also shown that the HM nature of FeVX compounds is robust for a wide range of lattice constant, making these materials suitable for spintronic applications. (C) 2016 Elsevier Ltd. All rights reserved.