Ab-initio computations of zirconium-doped barium sulfide’s induced ferromagnetism for spintronics applications

Abstract

In this paper, within the framework of density functional theory (DFT), both with and without the Hubbard correction (U) and the spin–orbit coupling (SOC) effect, the changes in the electronic and magnetic characteristics of BaS brought by Zr doping at different concentrations ( from 3% to 8%) are examined. All computations show half-metallic ferromagnetic behavior with 100% polarization, with the exception of the GGA+SOC case, which results in metallic behavior. The ferromagnetic interaction in the material is caused by double exchange coupling. Our findings further show that the typical DFT description is greatly enhanced by the correction, both with the U-term alone and with SOC combined with the U correction. Lastly, Curie’s temperatures, which rise to 505 K, 690 K, and 770 K for GGA+U+SOC, GGA, and GGA+U, respectively, are higher than the room temperature, indicating the potential of Zr doped BaS for the future of spintronic industry.