Investigation of DFT+U effect of Holmium rare-earth on the electronic, magnetic and the half-metallic ferromagnetic properties' of double perovskite Ba2HoReO6

Abstract

The full-potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT) have been employed to study the structural, magnetic and electronic properties of double perovskite-based rare earth compound Ba2HoReO6, those properties were determined by generalized gradient (PBE-GGA) and GGA + U approximations for the exchange-correlation functional. According to obtained results, Ba2HoReO6 ordered double perovskite compound shows a half-metallic behavior with the indirect energy-gap value equal to 0.32 eV in spin down bands, located at (LV-ΓC) direction with integer magnetic moment amounts to 6.0 μB using GGA approximation. On the other hand, using GGA + U approximation, Ba2HoReO6 has a metallic behavior when U = 2, 4 and 6 eV. While its character changes when U = 8eV, and then become half-metallic behavior with direct energy-gap equal to 1.93eV in spin-up bands, located at (ΓV-ΓC) direction, with magnetic moment amounts to 2.0 μB at U = 8eV. The results obtained concerning these different properties are the first prediction of Holmium rare-earth based double perovskite Ba2HoReO6. Our compound is identified as potential candidate for spintronic applications and high-performance electronic devices.