First-Principles Investigation of Structural, Electronic, and Magnetic Properties of BiFeO3 and Bi2Fe4O9 Nanostructures

Ikbel Mallek-Zouari, Youness Kaddar, Wael Ben Taazayet, Omar Mounkachi, El Kebir Hlil, Najeh Thabet Mliki, Amine El Moutaouakil

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

The structural, electronic, and magnetic properties of bismuth ferrite (BiFeO3) and Bi2Fe4O9 nanostructures were investigated using Density Functional Theory (DFT) within the Generalized Gradient Approximation (PBE-GGA) plus U approach. The PBE-GGA + U calculations predict band gaps of 2.4 eV for BiFeO3 and 2.3 eV for Bi2Fe4O9, closely aligning with experimental data. The analysis of partial and total density of states reveals strong hybridization between iron 3d and oxygen 2p states, with a significant contribution from Fe 3d orbitals in both structures. Additionally, nanostructure and crystal symmetry are crucial in influencing the magnetic properties of BiFeO3 and Bi2Fe4O9. Our calculations indicate that the antiferromagnetic phase is energetically more favorable than the ferromagnetic phase in both materials.

Original languageEnglish
Article number4671
JournalInternational journal of molecular sciences
Volume26
Issue number10
DOIs
Publication statusPublished - May 2025

Keywords

  • bismuth ferrite
  • density functional theory (DFT)
  • electronic properties
  • magnetic characterization

ASJC Scopus subject areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

Fingerprint

Dive into the research topics of 'First-Principles Investigation of Structural, Electronic, and Magnetic Properties of BiFeO3 and Bi2Fe4O9 Nanostructures'. Together they form a unique fingerprint.

Cite this