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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.<\/jats:p>","DOI":"10.3390\/ijms26104671","type":"journal-article","created":{"date-parts":[[2025,5,14]],"date-time":"2025-05-14T03:59:29Z","timestamp":1747195169000},"page":"4671","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["First-Principles Investigation of Structural, Electronic, and Magnetic Properties of BiFeO3 and Bi2Fe4O9 Nanostructures"],"prefix":"10.3390","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3253-0041","authenticated-orcid":false,"given":"Ikbel","family":"Mallek-Zouari","sequence":"first","affiliation":[{"name":"Laboratory of Materials, Organization and Properties (LMOP), Faculty of Sciences of Tunis, University of Tunis El Manar, Tunis 2092, Tunisia"},{"name":"General Directorate of Technological Studies, Higher Institute of Technological Studies in Communications of Tunis (El Ghazala), Ariana 2083, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9071-9489","authenticated-orcid":false,"given":"Youness","family":"Kaddar","sequence":"additional","affiliation":[{"name":"College of Computing, Mohammed VI Polytechnic University, Lot 660, Hay Moulay Rachid, Ben Gu\u00e9rir 43150, Morocco"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wael","family":"Ben Taazayet","sequence":"additional","affiliation":[{"name":"Laboratory of Materials, Organization and Properties (LMOP), Faculty of Sciences of Tunis, University of Tunis El Manar, Tunis 2092, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Omar","family":"Mounkachi","sequence":"additional","affiliation":[{"name":"College of Computing, Mohammed VI Polytechnic University, Lot 660, Hay Moulay Rachid, Ben Gu\u00e9rir 43150, Morocco"},{"name":"Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University in Rabat, Rabat 10112, Morocco"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9262-3819","authenticated-orcid":false,"given":"El-Kebir","family":"Hlil","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Grenoble Alpes, CNRS, Grenoble INP, Institut Neel, 38000 Grenoble, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4052-934X","authenticated-orcid":false,"given":"Najeh","family":"Thabet Mliki","sequence":"additional","affiliation":[{"name":"Laboratory of Materials, Organization and Properties (LMOP), Faculty of Sciences of Tunis, University of Tunis El Manar, Tunis 2092, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7407-020X","authenticated-orcid":false,"given":"Amine","family":"El Moutaouakil","sequence":"additional","affiliation":[{"name":"Electrical and Communication Engineering, College of Engineering, UAE University, Al Ain P.O. 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F\u00fcr Naturforschung B"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1080\/10408436.2014.992584","article-title":"Fundamentals of Multiferroic Materials and Their Possible Applications","volume":"40","author":"Vopson","year":"2015","journal-title":"Crit. Rev. Solid State Mater. Sci."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"10580","DOI":"10.1016\/j.ceramint.2022.11.245","article-title":"Synthesis and properties of ultra-small BiFeO3 nanoparticles doped with cobalt","volume":"49","author":"Othman","year":"2023","journal-title":"Ceram. Int."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"1901","DOI":"10.1016\/j.jallcom.2010.10.084","article-title":"Structural, electronic and optical properties of BiFeO3 studied by first-principles","volume":"509","author":"Liu","year":"2011","journal-title":"J. Alloys Compd."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"12120","DOI":"10.1016\/j.ceramint.2017.06.069","article-title":"Magnetic and morphological characterization of Bi2Fe4O9 nanoparticles synthesized via a new reverse chemical co-precipitation method","volume":"43","author":"Lavasani","year":"2017","journal-title":"Ceram. Int."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"104103","DOI":"10.1103\/PhysRevB.99.104103","article-title":"Magnetoelastic and magnetoelectric couplings across the antiferromagnetic transition in multiferroic BiFeO3","volume":"99","author":"Lejman","year":"2019","journal-title":"Phys. Rev. B"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"054121","DOI":"10.1103\/PhysRevB.104.054121","article-title":"Lattice symmetry breaking transition and critical size Lattice symmetry breaking transition and critical size limit for ferroic orders in nanophase BiFeO3","volume":"104","author":"Petkov","year":"2021","journal-title":"Phys. Rev. B"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"174111","DOI":"10.1103\/PhysRevB.104.174111","article-title":"Polar magnetic metallic state in few-layer BiFeO3","volume":"104","author":"Campetella","year":"2021","journal-title":"Phys. Rev. B"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"067102","DOI":"10.1088\/1674-1056\/23\/6\/067102","article-title":"Electronic and magnetic properties of BiFeO3 with intrinsic defects: First-principles prediction","volume":"23","author":"Yang","year":"2014","journal-title":"Chin. Phys. B"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"S5-684","DOI":"10.1179\/1432891714Z.0000000001176","article-title":"First principles study of structural, electronic, and optical properties of BiFeO3 in ferroelectric and paraelectric phases","volume":"19","author":"Shen","year":"2015","journal-title":"Mater. Res. Innov."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"2518","DOI":"10.1007\/s10854-021-07459-0","article-title":"Facile synthesis of pure BiFeO3 and Bi2Fe4O9 nanostructures with enhanced photocatalytic activity","volume":"33","author":"Zouari","year":"2022","journal-title":"J. Mater. Sci. Mater. Electron."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1088\/1361-6528\/ac667d","article-title":"Mandal Shape dependent multiferroic behavior in Bi2Fe4O9 nanoparticles","volume":"33","author":"Sahoo","year":"2022","journal-title":"Nanotechnology"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"167944","DOI":"10.1016\/j.jallcom.2022.167944","article-title":"Field-induced spin cycloidal modulation to antiferromagnetic transition and possible flexomagnetic effect in BiFeO3 nanoparticles","volume":"934","author":"Taazayet","year":"2023","journal-title":"J. Alloys Compd."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"16400","DOI":"10.1039\/D0CP01575J","article-title":"Surface structure and energetics of low index facets of bismuth ferrite","volume":"22","author":"Trujillo","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"2003711","DOI":"10.1002\/adma.202003711","article-title":"The Experimentalist\u2019s Guide to the Cycloid, or Noncollinear Antiferromagnetism in Epitaxial BiFeO3","volume":"32","author":"Burns","year":"2020","journal-title":"Adv. Mater."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"1875","DOI":"10.1016\/j.solidstatesciences.2008.04.002","article-title":"Influence of PbZrO3 doping on the structural and magnetic properties of BiFeO3","volume":"10","author":"Ivanov","year":"2008","journal-title":"Solid State Sci."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1524\/zkri.1968.127.16.173","article-title":"The crystal structures of Bi2Mn4O10, Bi2Al4O9 and Bi2Fe4O9","volume":"127","author":"Nobukazu","year":"1968","journal-title":"Z. Krist. Cryst. Mater."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"2200673","DOI":"10.1002\/adts.202200673","article-title":"Co Substituted BiFeO3: Electronic, Ferroelectric, and Thermodynamic Properties from First Principles","volume":"6","author":"Grover","year":"2023","journal-title":"Adv. Theory Simul."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"014403","DOI":"10.1103\/PhysRevB.79.014403","article-title":"Hybrid functional study of prototypical multiferroic bismuth ferrite","volume":"79","author":"Goffinet","year":"2009","journal-title":"Phys. Rev. B"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"L97","DOI":"10.1088\/0953-8984\/18\/6\/L03","article-title":"A mechanism for the 150 \u03bcC cm\u22122 polarization of BiFeO3 films based on first principles calculations and new structural data","volume":"18","author":"Ricinschi","year":"2006","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"465","DOI":"10.1140\/epjp\/s13360-023-04102-1","article-title":"Variation in the electronic, mechanical, and structural properties among the polymorphs of bismuth ferrite: A first-principles approach","volume":"138","author":"Srihari","year":"2023","journal-title":"Eur. Phys. J. Plus"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"869","DOI":"10.1039\/D2NA00755J","article-title":"Effect of Sr and Ti substitutions on optical and photocatalytic properties of Bi1\u2212xSrxFe1\u2212xTixO3 nanomaterials","volume":"5","author":"Youssef","year":"2023","journal-title":"Nanoscale Adv."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"25241","DOI":"10.1021\/jp208750n","article-title":"Size-Dependent Magnetic, Photoabsorbing, and Photocatalytic Properties of Single-Crystalline Bi2Fe4O9 Semiconductor Nanocrystals","volume":"115","author":"Zhang","year":"2011","journal-title":"J. Phys. Chem. C"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1016\/j.jallcom.2014.10.174","article-title":"First principles study of structural, electronic and magnetic properties of ferromagnetic Bi2Fe4O9","volume":"624","author":"Irshad","year":"2015","journal-title":"J. Alloys Compd."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1134\/S1063783411010148","article-title":"Electronic Structure of Bismuth Ferrite and Hematite Single Crystals: X-Ray Photoelectron Study and Calculation","volume":"53","author":"Kozakov","year":"2011","journal-title":"Phys. Solid State"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"2179","DOI":"10.1007\/s10948-021-05939-2","article-title":"Structural, Magnetic, and Dielectric Properties of Sn-Doped BiFeO3: Experiment and DFT Analysis","volume":"34","author":"Farid","year":"2021","journal-title":"J. Supercond. Nov. Magn."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"662","DOI":"10.1107\/S0567739478001412","article-title":"The Magnetic Structure of Bi2Fe4O9\u2014Analysis of Neutron Diffraction Measurements","volume":"34","author":"Shamir","year":"1978","journal-title":"Acta Crystallogr. Sect. A"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"130266","DOI":"10.1016\/j.matchemphys.2024.130266","article-title":"M\u00f6ssbauer spectrometry for investigating the magnetic properties of Bi2Fe4O9 bismuth ferrite nanostructures","volume":"332","author":"Bessais","year":"2025","journal-title":"Mater. Chem. Phys."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"024408","DOI":"10.1103\/PhysRevMaterials.1.024408","article-title":"Successive field-induced transitions in BiFeO3 around room temperature","volume":"1","author":"Kawachi","year":"2017","journal-title":"Phys. Rev. Mater."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"084402","DOI":"10.1103\/PhysRevMaterials.3.084402","article-title":"Size-dependent bistability in multiferroic nanoparticles","volume":"3","author":"Allen","year":"2019","journal-title":"Phys. Rev. Mater."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"174403","DOI":"10.1103\/PhysRevB.103.174403","article-title":"Infrared phonon spectroscopy on the Cairo pentagonal antiferromagnet Bi2Fe4O9: A study through the pressure-induced structural transition","volume":"103","author":"Verseils","year":"2021","journal-title":"Phys. Rev. B"},{"key":"ref_34","doi-asserted-by":"crossref","unstructured":"Da Silva, K.L., Trautwein, R.S., Da Silva, R.B., Fabi\u00e1n, M., \u010ci\u017em\u00e1r, E., Holub, M., Skurikhina, O., Harni\u010d\u00e1rov\u00e1, M., Girman, V., and Menzel, D. (2021). Suppression of the Cycloidal Spin Arrangement in BiFeO3 Caused by the Mechanically Induced Structural Distortion and Its Effect on Magnetism. Front. Mater., 8.","DOI":"10.3389\/fmats.2021.717185"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"154105","DOI":"10.1063\/5.0005082","article-title":"Quantum ESPRESSO toward the exascale","volume":"152","author":"Giannozzi","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized Gradient Approximation Made Simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"857","DOI":"10.1039\/D0CP06157C","article-title":"Comparative density functional studies of pristine and doped bismuth ferrite polymorphs by GGA+U and meta-GGA SCAN+U","volume":"23","author":"Kaczkowski","year":"2021","journal-title":"Phys. Chem. Chem. Phys."}],"container-title":["International Journal of Molecular Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1422-0067\/26\/10\/4671\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,9]],"date-time":"2025-10-09T17:32:11Z","timestamp":1760031131000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1422-0067\/26\/10\/4671"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5,14]]},"references-count":37,"journal-issue":{"issue":"10","published-online":{"date-parts":[[2025,5]]}},"alternative-id":["ijms26104671"],"URL":"https:\/\/doi.org\/10.3390\/ijms26104671","relation":{},"ISSN":["1422-0067"],"issn-type":[{"value":"1422-0067","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,5,14]]}}}