{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T12:12:59Z","timestamp":1788437579429,"version":"build-2803163510"},"reference-count":28,"publisher":"American Chemical Society (ACS)","issue":"34","license":[{"start":{"date-parts":[[2026,8,21]],"date-time":"2026-08-21T00:00:00Z","timestamp":1787270400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003141","name":"Secretar?a de Ciencia, Humanidades, Tecnolog?a e Innovaci?n","doi-asserted-by":"publisher","award":["I1200\/320\/2022"],"award-info":[{"award-number":["I1200\/320\/2022"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005739","name":"Universidad Nacional Aut?noma de M?xico","doi-asserted-by":"publisher","award":["LANCAD-UNAM-DGTIC-351"],"award-info":[{"award-number":["LANCAD-UNAM-DGTIC-351"]}],"id":[{"id":"10.13039\/501100005739","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005739","name":"Universidad Nacional Aut?noma de M?xico","doi-asserted-by":"publisher","award":["LANCAD-UNAM-DGTIC-452"],"award-info":[{"award-number":["LANCAD-UNAM-DGTIC-452"]}],"id":[{"id":"10.13039\/501100005739","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006087","name":"Direcci?n General de Asuntos del Personal Acad?mico, Universidad Nacional Aut?noma de M?xico","doi-asserted-by":"publisher","award":["IA100226"],"award-info":[{"award-number":["IA100226"]}],"id":[{"id":"10.13039\/501100006087","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006087","name":"Direcci?n General de Asuntos del Personal Acad?mico, Universidad Nacional Aut?noma de M?xico","doi-asserted-by":"publisher","award":["IN105026"],"award-info":[{"award-number":["IN105026"]}],"id":[{"id":"10.13039\/501100006087","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006087","name":"Direcci?n General de Asuntos del Personal Acad?mico, Universidad Nacional Aut?noma de M?xico","doi-asserted-by":"publisher","award":["IT100525"],"award-info":[{"award-number":["IT100525"]}],"id":[{"id":"10.13039\/501100006087","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>This study investigates the effects of cobalt doping on the structural, magnetic, electronic, and optical properties of BiFeO3 using density functional theory (DFT) simulations. A 2 \u00d7 2 \u00d7 2 supercell containing 80 atoms was constructed, and nine distinct Co\u2013Co configurations were systematically evaluated, considering different dopant separations, local spin orientations, and global magnetic orderings (antiferromagnetic, AFM, and ferromagnetic, FM). The BiFe0.875Co0.125O3 solid solution is found to be most stable when the two Co ions are separated by 5.637 \u00c5. The results show that Co doping effectively narrows the band gap of BiFeO3, enhancing its optical absorption in the visible and near-infrared regions. New electronic states associated with the Co dopants are introduced near the Fermi level, leading to additional optical transitions at lower energies, 1.25 and 1.75 eV, together with a reduction of the main band gap to 2.55 eV. Furthermore, Co incorporation induces ferrimagnetic behavior with a total magnetic moment of 1.879 \u03bcB per 2 \u00d7 2 \u00d7 2 supercell (16 formula units). The first-principles calculations show qualitative agreement with previous experimental reports. Overall, these results highlight Co-doped BiFeO3 as a viable candidate for optoelectronic and spintronic applications, showcasing enhanced optical properties and structural stability.<\/jats:p>","DOI":"10.1021\/acsomega.6c01825","type":"journal-article","created":{"date-parts":[[2026,8,22]],"date-time":"2026-08-22T09:58:19Z","timestamp":1787392699000},"page":"50831-50838","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical-Experimental\nStudy of Magnetic and Optical\nProperties of Co-Doped BiFeO\n                    <b>3<\/b>"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6291-6047","authenticated-orcid":true,"given":"H\u2019Linh","family":"Hmo\u0306k","sequence":"first","affiliation":[{"name":"Universidad Nacional Auto\u0301noma de Me\u0301xico , , Apdo. Postal 14 , , ,","place":["Ensenada, Baja California, Me\u0301xico, 22860"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0323-3761","authenticated-orcid":true,"given":"Jose\u0301 Mario","family":"Galicia Herna\u0301ndez","sequence":"additional","affiliation":[{"name":"Universidad Nacional Auto\u0301noma de Me\u0301xico , , Apdo. Postal 14 , , ,","place":["Ensenada, Baja California, Me\u0301xico, 22860"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6726-1569","authenticated-orcid":true,"given":"Rodrigo","family":"Ponce Perez","sequence":"additional","affiliation":[{"name":"Universidad Nacional Auto\u0301noma de Me\u0301xico , , Apdo. Postal 14 , , ,","place":["Ensenada, Baja California, Me\u0301xico, 22860"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6234-4752","authenticated-orcid":true,"given":"Subhash","family":"Sharma","sequence":"additional","affiliation":[{"name":"Universidad Nacional Auto\u0301noma de Me\u0301xico , , Apdo. Postal 14 , , ,","place":["Ensenada, Baja California, Me\u0301xico, 22860"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7832-1486","authenticated-orcid":true,"given":"Oscar","family":"Raymond Herrera","sequence":"additional","affiliation":[{"name":"Universidad Nacional Auto\u0301noma de Me\u0301xico , , Apdo. Postal 14 , , ,","place":["Ensenada, Baja California, Me\u0301xico, 22860"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,21]]},"reference":[{"key":"2026090307170841500_cit1","doi-asserted-by":"publisher","first-page":"317","DOI":"10.1007\/s10948-020-05764-z","article-title":"Spintronics\nand Innovative Memory Devices: A Review on Advances in Magnetoelectric\nBiFeO3","volume":"34","author":"Yakout","year":"2021","journal-title":"J. Superconduc. Nov. Magn."},{"key":"2026090307170841500_cit2","doi-asserted-by":"publisher","first-page":"47","DOI":"10.1080\/10584587.2011.574986","article-title":"BiFeO3: A Review on Synthesis,\nDoping and Crystal Structure, Integr","volume":"126","author":"Silva","year":"2011","journal-title":"Ferroelectr"},{"key":"2026090307170841500_cit3","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s40820-020-00420-6","article-title":"Structure, Performance,\nand Application of BiFeO3 Nanomaterials","volume":"12","author":"Wang","year":"2020","journal-title":"Nano Micro Lett."},{"key":"2026090307170841500_cit4","doi-asserted-by":"publisher","first-page":"39","DOI":"10.1016\/j.materresbull.2018.10.011","article-title":"Bismuth ferrite materials for solar cells: Current\nstatus and prospects","volume":"110","author":"Chen","year":"2019","journal-title":"Mater. Res. Bull."},{"key":"2026090307170841500_cit5","doi-asserted-by":"publisher","first-page":"2463","DOI":"10.1002\/adma.200802849","article-title":"Physics and applications\nof bismuth ferrite","volume":"21","author":"Catalan","year":"2009","journal-title":"Adv. Mater."},{"key":"2026090307170841500_cit6","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1016\/j.physb.2015.10.019","article-title":"Experimental\nand first principles investigation of the multiferroics BiFeO3 and Bi0.9Ca0.1FeO3: Structure,\nelectronic, optical and magnetic properties","volume":"481","author":"Gao","year":"2016","journal-title":"Phys. B"},{"issue":"10","key":"2026090307170841500_cit7","doi-asserted-by":"publisher","first-page":"2200673","DOI":"10.48550\/arXiv.2201.11161","article-title":"Co-Substituted BiFeO3: Electronic,\nFerroelectric, and\nThermodynamic Properties from First Principles","volume":"6","author":"Grover","year":"2023","journal-title":"Adv. Theory Simul"},{"key":"2026090307170841500_cit8","doi-asserted-by":"publisher","first-page":"6227","DOI":"10.1007\/s10853-015-9183-x","article-title":"First-principles\nstudy of structural, electronic, and\nferroelectric properties of rare-earth-doped BiFeO3","volume":"50","author":"Pugaczowa-Michalska","year":"2015","journal-title":"J. Mater. Sci"},{"key":"2026090307170841500_cit9","doi-asserted-by":"publisher","first-page":"30","DOI":"10.1016\/j.jallcom.2015.04.189","article-title":"Enhanced ferromagnetism\nin N-doped\nBiFeO3: A first-principles prediction","volume":"644","author":"Wang","year":"2015","journal-title":"J. Alloys Comp."},{"key":"2026090307170841500_cit10","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.physb.2014.08.028","article-title":"First-principles\nstudy\nof magnetic properties in Co-doped BiFeO3","volume":"457","author":"Rong","year":"2015","journal-title":"Phys. B"},{"key":"2026090307170841500_cit11","doi-asserted-by":"publisher","first-page":"78","DOI":"10.1016\/j.jallcom.2015.04.018","article-title":"Enhancement of multiferroic\nin BiFeO3 by Co doping","volume":"645","author":"Yu","year":"2015","journal-title":"J. Alloys\nCompd."},{"key":"2026090307170841500_cit12","doi-asserted-by":"publisher","first-page":"9138","DOI":"10.1039\/D4TC05416D","article-title":"Structural, optical\nand improved magnetic properties of nanostructured\nCo doped BiFeO3 powders prepared by sol-gel route","volume":"13","author":"Sharma","year":"2025","journal-title":"J. Mater. Chem. C"},{"key":"2026090307170841500_cit13","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","article-title":"Ab initio molecular dynamics for liquid metals","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"2026090307170841500_cit14","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient iterative schemes for ab initio total-energy\ncalculations using a plane-wave basis set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys.\nRev. B"},{"key":"2026090307170841500_cit15","doi-asserted-by":"publisher","first-page":"045132","DOI":"10.1103\/PhysRevB.93.045132","article-title":"Energetics of MnO2 polymorphs in density functional theory","volume":"93","author":"Kitchaev","year":"2016","journal-title":"Phys. Rev. B"},{"key":"2026090307170841500_cit16","doi-asserted-by":"publisher","first-page":"1505","DOI":"10.1103\/PhysRevB.57.1505","article-title":"Electron-energy-loss spectra and the structural stability of nickel\noxide: An LSDA+U study","volume":"57","author":"Dudarev","year":"1998","journal-title":"Phys. Rev. B"},{"key":"2026090307170841500_cit17","doi-asserted-by":"publisher","first-page":"155123","DOI":"10.1103\/PhysRevB.76.155123","article-title":"Ab initio evaluation\nof Coulomb and exchange parameters\nfor DFT+U calculations","volume":"76","author":"Mosey","year":"2007","journal-title":"Phys. Rev. B"},{"key":"2026090307170841500_cit18","doi-asserted-by":"publisher","first-page":"235121","DOI":"10.1103\/PhysRevB.70.235121","article-title":"First-principles\nprediction of redox potentials in transition-metal compounds with\nLDA+U","volume":"70","author":"Zhou","year":"2004","journal-title":"Phys. Rev. B"},{"key":"2026090307170841500_cit19","doi-asserted-by":"publisher","first-page":"627","DOI":"10.1002\/pssb.19660150224","article-title":"Optical properties\nand electronic\nstructure of amorphous germanium","volume":"15","author":"Tauc","year":"1966","journal-title":"Phys. Status\nSolidi B"},{"key":"2026090307170841500_cit20","doi-asserted-by":"publisher","first-page":"014113","DOI":"10.1103\/PhysRevB.71.014113","article-title":"First-principles\nstudy of spontaneous polarization in multiferroic BiFeO3","volume":"71","author":"Neaton","year":"2005","journal-title":"Phys. Rev. B"},{"key":"2026090307170841500_cit21","doi-asserted-by":"publisher","first-page":"060401","DOI":"10.1103\/PhysRevB.71.060401","article-title":"Effect of epitaxial strain on the\nspontaneous polarization\nof thin film ferroelectrics","volume":"71","author":"Ederer","year":"2005","journal-title":"Phys. Rev. B"},{"key":"2026090307170841500_cit22","doi-asserted-by":"publisher","first-page":"6814","DOI":"10.1021\/acs.jpclett.8b02892","article-title":"How To Correctly\nDetermine the Band\nGap Energy of Modified Semiconductor Photocatalysts Based on UV\u2013Vis\nSpectra","volume":"9","author":"Maku\u0142a","year":"2018","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090307170841500_cit23","doi-asserted-by":"publisher","first-page":"114573","DOI":"10.1016\/j.ssc.2021.114573","article-title":"Use and misuse of\nthe Kubelka-Munk\nfunction to obtain the band gap energy from diffuse reflectance measurements","volume":"341","author":"Landi","year":"2022","journal-title":"Solid State Commun."},{"issue":"5","key":"2026090307170841500_cit24","doi-asserted-by":"publisher","first-page":"751","DOI":"10.1107\/S0567739476001551","article-title":"Revised\nEffective Ionic Radii and Systematic Studies of Interatomic Distances\nin Halides and Chalcogenides","volume":"32","author":"Shannon","year":"1976","journal-title":"Acta Crystallogr.,\nSect. A"},{"key":"2026090307170841500_cit25","doi-asserted-by":"publisher","first-page":"601","DOI":"10.1103\/RevModPhys.74.601","article-title":"Electronic\nexcitations: density-functional\nversus many-body Green\u2019s-function approaches","volume":"74","author":"Onida","year":"2002","journal-title":"Rev. Mod. Phys."},{"key":"2026090307170841500_cit26","doi-asserted-by":"publisher","first-page":"045112","DOI":"10.1103\/PhysRevB.73.045112","article-title":"Linear optical properties in the projector-augmented\nwave methodology","volume":"73","author":"Gajdos\u030c","year":"2006","journal-title":"Phys. Rev. B"},{"key":"2026090307170841500_cit27","doi-asserted-by":"publisher","first-page":"4927","DOI":"10.1103\/PhysRevB.62.4927","article-title":"Electron-hole excitations\nand optical spectra from\nfirst principles","volume":"62","author":"Rohlfing","year":"2000","journal-title":"Phys. Rev. B"},{"key":"2026090307170841500_cit28","doi-asserted-by":"publisher","first-page":"14","DOI":"10.1002\/qua.24521","article-title":"Hubbard-corrected\nDFT energy functionals: The LDA+U description of correlated systems","volume":"114","author":"Himmetoglu","year":"2014","journal-title":"Int. J. Quantum Chem."}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.6c01825","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/34\/50831\/66982353\/acsomega.6c01825.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/34\/50831\/66982353\/acsomega.6c01825.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T11:17:14Z","timestamp":1788434234000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/11\/34\/50831\/5285204\/Theoretical-Experimental-Study-of-Magnetic-and"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,21]]},"references-count":28,"journal-issue":{"issue":"34","published-online":{"date-parts":[[2026,8,21]]},"published-print":{"date-parts":[[2026,9,1]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.6c01825","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,21]]}}}