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

The alterations in the electronic and magnetic properties of AgNbO 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 H S E 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 H S E 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. • Effects of TM-doping A g N b O 3 is investigated for novel spintronic devices. • Using different DFT approximations : G G A , G G A + U and H S E , the characteristics of A g N b 1 − x T M x O 3 are deeply explored and discussed. • Electronic and magnetic properties of non-magnetic semiconductor are improved to ferromagnetic half-metallic alloys. • Curie temperature, surpasses ambient temperature. [ABSTRACT FROM AUTHOR]