Synthesis, Structural and Magnetic Properties of BiFeO3 Substituted with Ag

Here, we report the hydrothermal synthesis of BFO (bismuth ferrite) and Bi_1-xAg_xFeO₃ (x = 0.01, 0.02) ultrafine nanopowders. The diffraction patterns show that all obtained particles belong to the <i>R3c</i> space group. On top of that, crystal structure prediction has been accomplished using bond valence calculations (BVCs). Several promising perovskite structures have been proposed together with experimentally observed modifications of BFO as a function of silver doping. Magnetization measurements were performed on BFO, both pure and substituted with 1% and 2% of Ag. The addition of Ag in BFO did not affect the Neel temperature, T_N = 630 K for all samples; instead, the influence of Ag was observed in the increase in the value and irreversibility of magnetization, which are usual characteristics of weak ferromagnetism. Our calculations based on density functional theory (DFT) are in agreement with the experimental finding of enhanced magnetization upon Ag doping of antiferromagnetic BFO, which is assigned to the perturbation of magnetic-type interactions between Fe atoms by Ag substitutional doping. Additionally, electronic and magnetic properties were studied for all phases predicted by the BVCs study. DFT predicted half-metallicity in the γ phase of BFO, which may be of great interest for further study and potential applications.