Molecular design of BiFeO3 via novel substitution by zirconium and erbium for tuning the multifunctional properties and band structure calculations

• Published in: Applied Physics A: Materials Science and Processing
• Main Author: Lakshmi S.D.; Banu I.B.S.; Rajesh R.; Mamat M.H.; Gowri G.
• Format: Article
• Language: English
• Published: Springer Science and Business Media Deutschland GmbH 2023
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85165220173&doi=10.1007%2fs00339-023-06789-6&partnerID=40&md5=072a0740c4924e06f646a2c190628f97

In this work, the multifunctional properties of BFO are tuned by the novel substitution of erbium and zirconium in the BFO lattice and thereby 6 samples Bi(1−x)ErxFe(1−y)ZryO3 (where x = 0.05,0.1 and y = 0, 0.02, 0.05) were prepared. The structural, morphological, and elemental aspects of the samples were scrutinized. The multifunctional properties of the samples were recorded. The combined effect of 5% erbium and 2% zirconium offered a better saturated ferroelectric loop with a greater remnant polarization value (0.74 µC/cm2). By including 5% erbium and 2% zirconium inside bismuth ferrite, the magnetization of BFO has improved very much with a remanence value (0.095 emu/g). But, the scaling up of erbium content beyond 5% and zirconium content beyond 2% caused a downfall in the multifunctional features developed so far in the bismuth ferrite system. The electronic band structure calculations of these compounds provide supporting evidence for the spin cycloid distortion for the dual-doped compounds. © 2023, The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.