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초록

Bi1−xDyxFeO3 (x = 0.0, 0.03, 0.04, and 0.05) were synthesized successfully through the sol-gel auto-combustion technique. This study examined how incorporating Dy3+ ions into BiFeO3 affects structural, optical and magnetic properties experimentally and also by applying Density Functional Theory (DFT). X-ray diffraction analysis confirmed the space group R3c, rhombohedral perovskite structure, with crystallite size reaching its maximum at 56.47 nm for x = 0.04. At this concentration, magnetic moments (μB) of 2.49 and 2.40 were observed experimentally and theoretically, respectively. For theoretical calculations Wien2k software was used by utilizing LDA + U. DFT simulations for pure and substituted BiFeO3 revealed optical absorption onsets of 2.65 eV, 2.60 eV, 2.46 eV, and 2.40 eV for Dy-doped BFO samples, which closely matched the experimental results. Furthermore, calculated magnetic moments were also in good agreement experimentally. Thus, the proposed materials are the best suited for electronics, waveguides, photonic crystals and microwave devices. © 2025 Elsevier B.V.

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