The Effect of Applied Hydrostatic Pressures in Ferromagnetic Ordered HoM2 [M = (Al, Ni)] Laves Phases: A DFT Study

Abstract

In this study, density functional theory (DFT) with Hubbard U correction calculations (DFT+U) was used to examine the ferromagnetic properties of HoM2 Laves phases (M = {Al, Ni}) under external hydrostatic pressure from 0 GPa to 1.0 GPa. The resulting net magnetic moments of 8.61 µB/f.u. (HoAl2) and 8.12 µB/f.u. (HoNi2) align with values reported in experiments. Additionally, for both alloys, the ferromagnetic behavior remains unchanged under applied pressures from 0 GPa to 1.0 GPa. The study also confirms that the magnetic properties of the alloys are mainly influenced by the 4f electrons, with 3d electrons playing a slightly more significant role in HoNi2 Laves phases compared to HoAl2. The contribution of electrons in d and f orbitals to the net magnetic moment of each Laves phase alloy within the specified pressure range was examined. Furthermore, the crystal geometry optimization and electronic specific heat coefficient were calculated as functions of applied pressures up to 1.0 GPa for both ferromagnetically ordered Laves phases.