First-Principles Investigation of Structural, Electronic, and Magnetic Properties of BiFeO3 and Bi2Fe4O9 Nanostructures
The structural, electronic, and magnetic properties of bismuth ferrite (BiFeO<sub>3</sub>) and Bi<sub>2</sub>Fe<sub>4</sub>O<sub>9</sub> 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 BiFeO<sub>3</sub> and 2.3 eV for Bi<sub>2</sub>Fe<sub>4</sub>O<sub>9</sub>, 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 BiFeO<sub>3</sub> and Bi<sub>2</sub>Fe<sub>4</sub>O<sub>9</sub>. Our calculations indicate that the antiferromagnetic phase is energetically more favorable than the ferromagnetic phase in both materials.
Authors
- Amine El Moutaouakil (ORCID: https://orcid.org/0000-0002-7407-020X)
- Wael Ben Taazayet (ORCID: https://orcid.org/0000-0002-1996-8770)
- O. Mounkachi (ORCID: https://orcid.org/0000-0001-5761-6226)
- Youness Kaddar (ORCID: https://orcid.org/0000-0001-9071-9489)
- N. Mliki (ORCID: https://orcid.org/0000-0003-4052-934X)
- E.K. Hlil (ORCID: https://orcid.org/0000-0001-9262-3819)
- Ikbel Mallek Zouari (ORCID: https://orcid.org/0000-0003-3253-0041)
Institutions
- Institut polytechnique de Grenoble (FR)
- Tunis University (TN)
- Mohammed V University (MA)
- Centre National de la Recherche Scientifique (FR)
- United Arab Emirates University (AE)
- Institut Supérieur des Études Technologiques de Gafsa (TN)
- Université Mohammed VI Polytechnique (MA)
- Institut Néel (FR)
- Tunis El Manar University (TN)
- Université Grenoble Alpes (FR)
Publication Details
- Journal
- International Journal of Molecular Sciences
- Published
- 2025-05-14
- DOI
- https://doi.org/10.3390/ijms26104671
- Citations
- 3
- Primary Topic
- Multiferroics and related materials
- Type
- article
- Field-Weighted Citation Impact
- 1.28
Funders
- Ministère de l'Enseignement Supérieur et de la Recherche Scientifique
- Ministère de l'Enseignement Supérieur et de la Recherche