Cr and Mn doping AgNbO3 3 for high Curie temperature ferromagnetic half-metals

The alterations in the electronic and magnetic properties of AgNbO3 3 induced by Cr and Mn doping at two concentrations (6% and 14%) are investigated within the framework of density functional theory (DFT), both with and without the Hubbard correction (U) as well as HSE method. Half-metallic ferromagnetic behavior with 100% polarization is observed for all dopants. Double exchange coupling is the mechanism responsible for the ferromagnetic interaction in these materials. Our results also indicates that the correction with U-term and HSE method provide consistent values that closely align with experimental measurements, and significantly improve the standard DFT description. Finally, the value of the Curie temperature, which reaches 425.49 (K), exceeds the ambient temperature, revealing the potential use of this doped material for new spintronic devices.