Structural, Electronic, Mechanical, and Optical Properties of the Li2CaCdH6 : A First-Principles Study with Gravimetric Hydrogen Storage Capacity

Structural, Electronic, Mechanical, and Optical Properties of the Li2CaCdH6 : A First-Principles Study with Gravimetric Hydrogen Storage Capacity | 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 Research Article Structural, Electronic, Mechanical, and Optical Properties of the Li 2 CaCdH 6 : A First-Principles Study with Gravimetric Hydrogen Storage Capacity Shah Zeb Ullah, Shujaat Ali Khan, Ahmad Junaid, U. Fawad, Junaid Rehman, and 4 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6995527/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 The potential application of hydride perovskite in hydrogen storage, a critical aspect of sustainable energy sources, has gained great attention. This work uses Density Functional Theory to analyze the structure, mechanical, electronic, optical, and hydrogen storing capability of the Li2CaCdH6 hydride complex. The investigation of its structural properties indicate that Li2CaCdH6 crystallizes in space group #225 (Fm-3m), from its ideal lattice constant and volume calculated. The gravimetric hydrogen storage capacity of Li2CaCdH6 was determined to be 3.51 wt%. Electronic property calculations, including band gap and density of states, suggest that the material is a semi-conductor of indirect bandgap (M-G) 1.95 eV calculated by GGA-PBE approximation. Additionally, the research estimated Young’s modulus, shear modulus, bulk modulus, Poisson's ratio, Pugh's ratio and anisotropy for Li2CaCdH6, verifying its mechanical stability based on Born's stability criterion (Cij). The positive Cauchy's pressure (15.24 GPa) suggests its ductile behavior. The value of B/G = 3.22, also indicates that the examined material has ductile nature. It is found that the studied compound has a Poisson’s ratio of 0.36 which confirms that there is a predominant bonding character which is ionic. Furthermore, Density Functional Theory was utilized to predict optical properties that are dielectric function, reflectivity, refractive index, conductivity, absorption, and energy loss function. The present study explores Li2CaCdH6 as a potential hydride perovskite for hydrogen storage applications. Hydride-Perovskite Debye temperature melting temperature anisotropy hydrogen storage Full Text Additional Declarations No competing interests reported. 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-6995527","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":480348369,"identity":"483c9662-f8e7-4505-80cf-8c96a491553a","order_by":0,"name":"Shah Zeb Ullah","email":"data:image/png;base64,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","orcid":"","institution":"Kohat University of Science and Technology","correspondingAuthor":true,"prefix":"","firstName":"Shah","middleName":"Zeb","lastName":"Ullah","suffix":""},{"id":480348370,"identity":"8dc9946a-8a27-4ac0-a6ce-e4b4e19fd79d","order_by":1,"name":"Shujaat Ali Khan","email":"","orcid":"","institution":"Kohat University of Science and Technology","correspondingAuthor":false,"prefix":"","firstName":"Shujaat","middleName":"Ali","lastName":"Khan","suffix":""},{"id":480348371,"identity":"5bd4b765-36ec-4c3b-acf6-9269748cd090","order_by":2,"name":"Ahmad Junaid","email":"","orcid":"","institution":"Government Postgraduate College Kohat","correspondingAuthor":false,"prefix":"","firstName":"Ahmad","middleName":"","lastName":"Junaid","suffix":""},{"id":480348372,"identity":"9b740eab-e684-45be-9e77-84cc8872a491","order_by":3,"name":"U. 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This work uses Density Functional Theory to analyze the structure, mechanical, electronic, optical, and hydrogen storing capability of the Li2CaCdH6 hydride complex. The investigation of its structural properties indicate that Li2CaCdH6 crystallizes in space group #225 (Fm-3m), from its ideal lattice constant and volume calculated. The gravimetric hydrogen storage capacity of Li2CaCdH6 was determined to be 3.51 wt%. Electronic property calculations, including band gap and density of states, suggest that the material is a semi-conductor of indirect bandgap (M-G) 1.95 eV calculated by GGA-PBE approximation. Additionally, the research estimated Young’s modulus, shear modulus, bulk modulus, Poisson's ratio, Pugh's ratio and anisotropy for Li2CaCdH6, verifying its mechanical stability based on Born's stability criterion (Cij). The positive Cauchy's pressure (15.24 GPa) suggests its ductile behavior. The value of B/G = 3.22, also indicates that the examined material has ductile nature. 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