Silver-doped bismuth ferrite: enhanced magnetization and theoretical predictions of novel perovskite phases

Abstract

In this study, we present the hydrothermal synthesis of ultrafine nanopowdersof pure BiFeO₃ (BFO) and Ag-doped Bi1-ₓAgₓFeO₃ (x = 0.01, 0.02). X-raydiffraction confirms that all obtained samples crystallize in the R3c space group. Tofurther investigate structural stability, bond valence calculations (BVCs) wereemployed, predicting several viable perovskite structures and shedding light on thestructural transformations induced by Ag incorporation. Magnetization studiesindicate that while the Néel temperature remains unchanged at T = 630 K across allcompositions, silver doping leads to an increase in both magnetization magnitudeand irreversibility, indicative of weak ferromagnetic behavior. Density functionaltheory (DFT) calculations support this experimental observation, suggesting that Agsubstitution perturbs magnetic interactions between Fe atoms, thereby enhancingmagnetization. Additionally, electronic and magnetic properties were studied for allphases predicted by the BVCs study. DFT predicted half-metallicity in the γ phaseof BFO, which may be of great interest for further study and potential applications.Programme and the Book of Abstracts / 8th Conference of The Serbian Society for Ceramic Materials, 8CSCS-2025, June 14-16, 2025, Belgrade, Serbia