Partial charges on Fe and Gd atoms and isomer shift in MgCu 2 type compounds

Partial charges on Fe and Gd atoms and isomer shift in MgCu 2 type compounds | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF conference-proceeding Partial charges on Fe and Gd atoms and isomer shift in MgCu 2 type compounds Seshu Bai Vummethala, Akhil Thottathil, Devaparna Bhattacharya, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5334589/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Partial charges on atoms can clarify the nature of bonding in crystalline solids. Charges cannot be measured in intermetallic solids; DFT based QTAIM technique has been used to derive Bader ( δ ) charges. In the present work, 183 Laves phase compounds of MgCu 2 type crystal structure are investigated and the partial charges ( Q ) on the ions in the compounds are derived from internal radii, following the atom-pair bond method reported recently. The charge values obtained by the two methods are evaluated by studying their ability to predict the variation of 57 Fe and 155 Gd Mossbauer isomer shift, as a function of the calculated charges on the Fe and Gd atoms in the compounds. Further, the basic conclusions from the APB model are confirmed by visualizing the bonding in MgCu 2 type compounds using the Electron Localization Function (ELF), employing CASTEP software. Isomer shifts of Fe and Gd nuclei MgCu2 type Laves phases Spherical ion packing Electron localization function (ELF) QTAIM Partial charges Atom Pair bond (APB) method Full Text Additional Declarations No competing interests reported. Supplementary Files suplementarymaterials.pdf suplementarymaterials.pdf Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-5334589","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"conference-proceeding","associatedPublications":[],"authors":[{"id":373447541,"identity":"f2c6015a-5d1f-4f1b-959a-c2f44d862a65","order_by":0,"name":"Seshu Bai Vummethala","email":"","orcid":"","institution":"University of Hyderabad","correspondingAuthor":false,"prefix":"","firstName":"Seshu","middleName":"Bai","lastName":"Vummethala","suffix":""},{"id":373447542,"identity":"c0d012ee-f2a0-459f-ab2d-06217d70babc","order_by":1,"name":"Akhil Thottathil","email":"","orcid":"","institution":"University of 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Charges cannot be measured in intermetallic solids; DFT based QTAIM technique has been used to derive Bader (\u003cem\u003eδ\u003c/em\u003e) charges. In the present work, 183 Laves phase compounds of MgCu\u003csub\u003e2\u003c/sub\u003e type crystal structure are investigated and the partial charges (\u003cem\u003eQ\u003c/em\u003e) on the ions in the compounds are derived from internal radii, following the atom-pair bond method reported recently. The charge values obtained by the two methods are evaluated by studying their ability to predict the variation of \u003csup\u003e57\u003c/sup\u003eFe and \u003csup\u003e155\u003c/sup\u003e Gd Mossbauer isomer shift, as a function of the calculated charges on the Fe and Gd atoms in the compounds. 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