Hubbard and strain effects on electronic, magnetic and elastic properties of FeV, Fe3V and FeV3

Abstract

In this study, we explore the electronic, elastic, and magnetic properties of $\mathrm{FeV}$, ${\mathrm{Fe}}_{3}V$ and ${\mathrm{FeV}}_3$ alloys using density functional theory (DFT) with the GGA and GGA＋U approximations. The GGA＋U method, incorporating the Hubbard correction, provides a more accurate description of magnetic interactions compared to standard GGA. Notably, the inclusion of the Hubbard U parameter enhances the metallic characteristics, particularly for the ${\mathrm{FeV}}_3$ alloy, which transitions from a non-magnetic to a magnetic metal. We also evaluate the changes in elastic properties across the compounds and examine the influence of tensile strain on the $B2-\mathrm{FeV}$ phase, revealing its mechanical response. Under strain, $B2-\mathrm{FeV}$ exhibits a metal-to-half-metal transition at strains of 4.9% and 5%, with 100% spin polarization. Additionally, the Curie temperature reaches 820.82 K, well above room temperature, highlighting its potential for applications in electronics and spintronics.