{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:47:03Z","timestamp":1792784823797,"version":"4.5.0"},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"36","license":[{"start":{"date-parts":[[2026,8,29]],"date-time":"2026-08-29T00:00:00Z","timestamp":1787961600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/na","name":"Taibah University, Madinah, Kingdom of Saudi Arabia","doi-asserted-by":"publisher","award":["448-16-1218"],"award-info":[{"award-number":["448-16-1218"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"},{"id":"https:\/\/ror.org\/01xv1nn60","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>ZnMn2O4 has attracted increasing attention as a multifunctional spinel oxide owing to its structural flexibility and relevance in energy-related applications. Its physical properties are governed by the interplay between cation distribution and magnetic ordering, which strongly influence lattice distortion and vibrational behavior. In this work, hybrid density functional theory is employed to systematically investigate the structural stability, magnetic configurations, and Raman-active lattice dynamics of ZnMn2O4 for different inversion degrees (X = 0, 0.5, 1) under ferromagnetic (FM) and antiferromagnetic (AFM) ordering. For the tetragonal phase, all symmetry-allowed Raman-active modes are identified, consistent with group-theoretical predictions. For the ground-state normal configuration (X = 0), the energy difference between FM and AFM states is small (\u223c0.051 eV), yet distinct spin-dependent effects are observed in the Raman spectra. Midfrequency modes exhibit systematic frequency shifts of 7\u201315 cm\u20131 between the two magnetic configurations, with modes near 327 and 378 cm\u20131 shifting to 334 and 363 cm\u20131 in the AFM state. These changes are accompanied by notable intensity variations, including an increase of approximately 30% for the latter mode. These results demonstrate that specific Raman modes are intrinsically sensitive to magnetic ordering and can serve as direct spectroscopic markers of spin alignment. Overall, this study reveals a strong coupling between magnetic configuration, cation distribution, and lattice dynamics in ZnMn2O4, providing new insights into the design and characterization of spinel oxides.<\/jats:p>","DOI":"10.1021\/acsomega.6c04154","type":"journal-article","created":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T12:06:25Z","timestamp":1788350785000},"page":"54018-54028","source":"Crossref","is-referenced-by-count":0,"title":["Spin and Inversion-Driven\nModulation of Structural,\nElectronic, and Vibrational Properties in ZnMn2O4: A Hybrid DFT Study"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4983-7576","authenticated-orcid":true,"given":"Tahani Saad","family":"Almutairi","sequence":"first","affiliation":[{"name":"Taibah University , , ,","place":["Madinah, Saudi Arabia, 42353"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,29]]},"reference":[{"key":"2026091516113725900_cit1","doi-asserted-by":"publisher","first-page":"19381","DOI":"10.1039\/C8TA06294C","article-title":"Elucidating the energy\nstorage mechanism of ZnMn2O4 as promising anode for Li-ion batteries","volume":"6","author":"Zhao","year":"2018","journal-title":"J. Mater. Chem. A"},{"key":"2026091516113725900_cit2","doi-asserted-by":"publisher","first-page":"1089","DOI":"10.1016\/j.jpowsour.2009.06.043","article-title":"Low temperature\nsynthesis of flower-like ZnMn2O4 superstructures with enhanced electrochemical\nlithium storage","volume":"194","author":"Xiao","year":"2009","journal-title":"J. Power Sources"},{"key":"2026091516113725900_cit3","doi-asserted-by":"publisher","first-page":"1117","DOI":"10.1016\/j.elecom.2008.05.026","article-title":"Nanocrystalline ZnMn2O4\nas a novel lithium-storage material","volume":"10","author":"Yang","year":"2008","journal-title":"Electrochem.\nCommun."},{"key":"2026091516113725900_cit4","doi-asserted-by":"publisher","first-page":"14540","DOI":"10.1039\/D5TA00815H","article-title":"ZnMn2O4 Applications\nin Batteries and Supercapacitors: A Comprehensive Review","volume":"13","author":"Ramesh","year":"2025","journal-title":"J. Mater. Chem. 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Phys."},{"key":"2026091516113725900_cit33","doi-asserted-by":"publisher","DOI":"10.1088\/1742-6596\/117\/1\/012016","article-title":"Coupled\nperturbed Kohn-Sham calculation of static polarizabilities of periodic\ncompounds","volume":"117","author":"Ferrero","year":"2008","journal-title":"J. Phys. Conf. Ser."},{"key":"2026091516113725900_cit34","doi-asserted-by":"publisher","first-page":"1684","DOI":"10.1143\/JPSJ.21.1684","article-title":"Magnetic Structures\nin Spinel B-Site Lattices; A Proposal of Linear Anti ferromagnetism\nin ZnMn2O4","volume":"21","author":"Aiyama","year":"1966","journal-title":"J. Phys. Soc. Jpn."},{"key":"2026091516113725900_cit35","doi-asserted-by":"publisher","first-page":"89","DOI":"10.1016\/0021-9614(86)90047-9","article-title":"Heat capacity and thermodynamic\nbehaviour of Mn3O4 and ZnMn2O4 at low temperatures","volume":"18","author":"Chhor","year":"1986","journal-title":"J. Chem. Thermodyn."},{"key":"2026091516113725900_cit36","doi-asserted-by":"publisher","first-page":"12651","DOI":"10.1103\/PhysRevB.60.12651","article-title":"High-pressure\nphase transition and properties of spinel ZnMn2O4","volume":"60","author":"\u00c5sbrink","year":"1999","journal-title":"Phys. Rev. B"},{"key":"2026091516113725900_cit37","doi-asserted-by":"publisher","DOI":"10.1149\/2162-8777\/ad5b86","article-title":"Tailoring the structure,\noptical and shielding characteristics of ZnMn2O4 nanostructures through\nSn-doping","volume":"13","author":"Heiba","year":"2024","journal-title":"ECS J. Solid State Sci. Technol."},{"key":"2026091516113725900_cit38","doi-asserted-by":"publisher","first-page":"274","DOI":"10.1016\/j.apsusc.2012.12.078","article-title":"Fabrication,\ncharacterization and photocatalytic activity\nof cubic-like ZnMn2O4","volume":"268","author":"Zhao","year":"2013","journal-title":"Appl. Surf. Sci."},{"key":"2026091516113725900_cit39","doi-asserted-by":"publisher","first-page":"188","DOI":"10.1016\/j.jallcom.2015.09.192","article-title":"Structure, optical and transport\nproperties of Mg-doped ZnMn2O4","volume":"655","author":"Gherbi","year":"2016","journal-title":"J. Alloys Compd."},{"key":"2026091516113725900_cit40","doi-asserted-by":"publisher","first-page":"3876","DOI":"10.1039\/b203520k","article-title":"Raman spectroscopy\nof AMn2O4 (A= Mn, Mg and Zn) spinels","volume":"4","author":"Malavasi","year":"2002","journal-title":"Phys.\nChem. Chem. Phys."},{"key":"2026091516113725900_cit41","doi-asserted-by":"publisher","first-page":"12894","DOI":"10.1021\/jacs.6b05958","article-title":"Cation-deficient spinel\nZnMn2O4 cathode in Zn (CF3SO3) 2 electrolyte for rechargeable aqueous\nZn-ion battery","volume":"138","author":"Zhang","year":"2016","journal-title":"J. Am. Chem. Soc."}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.6c04154","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/36\/54018\/67731336\/acsomega.6c04154.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/36\/54018\/67731336\/acsomega.6c04154.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T20:11:50Z","timestamp":1789503110000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/11\/36\/54018\/5360771\/Spin-and-Inversion-Driven-Modulation-of-Structural"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,29]]},"references-count":41,"journal-issue":{"issue":"36","published-online":{"date-parts":[[2026,8,29]]},"published-print":{"date-parts":[[2026,9,15]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.6c04154","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,29]]}}}