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Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach

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dc.contributor.author Miya, LE
dc.contributor.author Sithole, ME
dc.contributor.author Modiba, Rosinah
dc.date.accessioned 2023-03-08T10:50:51Z
dc.date.available 2023-03-08T10:50:51Z
dc.date.issued 2021-12
dc.identifier.citation Miya, L., Sithole, M. & Modiba, R. 2021. Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach. <i>South African Journal for Science and Technology, 40(1).</i> http://hdl.handle.net/10204/12650 en_ZA
dc.identifier.issn 0254-3486
dc.identifier.issn 2222-4173
dc.identifier.uri https://doi.org/10.36303/SATNT.2021cosaami.41
dc.identifier.uri http://hdl.handle.net/10204/12650
dc.description.abstract The development of new Nd-Fe-B permanent magnets continues to be a pressing matter for the transition to a green economy. Permanent magnets have become significant in applications of highly efficient energy conversion machines and devices. First-principles calculations have been performed by using the density function theory (DFT) within the generalized gradient approximation (GGA) to study the Nd2Fe14B magnets. The effects of Dy/La/Y on the electronic and magnetic properties of Nd2Fe14B permanent magnet with the site substitution mechanism were studied. The spin and the orbital magnetic moments of the Nd, Dy, Y, and La ion were found to be opposite to each other, which is in agreement with Hund’s rule. Moreover, the total orbital magnetic moment was found to be larger than that of the total spin magnetic moment. Y prefers the 4f site, while La on the other hand prefers the 4g site. The total magnetic moment of the Nd2Fe14B was in close agreement with the previous reported experimental value. en_US
dc.format Abstract en_US
dc.language.iso en en_US
dc.relation.uri https://journals.co.za/doi/abs/10.36303/SATNT.2021cosaami.41 en_US
dc.source South African Journal for Science and Technology, 40(1) en_US
dc.subject Density of states en_US
dc.subject Density functional theory en_US
dc.subject DFT en_US
dc.subject First principle en_US
dc.subject Nd2Fe14B en_US
dc.subject Permanent magnet en_US
dc.title Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach en_US
dc.type Article en_US
dc.description.pages 224-227 en_US
dc.description.note Copyright © 2021, Suid-Afrikaanse Akademie vir Wetenskap en Kuns: All rights reserved. Due to copyright restrictions, the attached PDF file only contains the abstract of the full text item. For access to the full text item, please consult the publisher's website: https://doi.org/10.36303/SATNT.2021cosaami.41 en_US
dc.description.cluster Manufacturing en_US
dc.description.impactarea Powder Metallurgy Technologies en_US
dc.identifier.apacitation Miya, L., Sithole, M., & Modiba, R. (2021). Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach. <i>South African Journal for Science and Technology, 40(1)</i>, http://hdl.handle.net/10204/12650 en_ZA
dc.identifier.chicagocitation Miya, LE, ME Sithole, and Rosinah Modiba "Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach." <i>South African Journal for Science and Technology, 40(1)</i> (2021) http://hdl.handle.net/10204/12650 en_ZA
dc.identifier.vancouvercitation Miya L, Sithole M, Modiba R. Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach. South African Journal for Science and Technology, 40(1). 2021; http://hdl.handle.net/10204/12650. en_ZA
dc.identifier.ris TY - Article AU - Miya, LE AU - Sithole, ME AU - Modiba, Rosinah AB - The development of new Nd-Fe-B permanent magnets continues to be a pressing matter for the transition to a green economy. Permanent magnets have become significant in applications of highly efficient energy conversion machines and devices. First-principles calculations have been performed by using the density function theory (DFT) within the generalized gradient approximation (GGA) to study the Nd2Fe14B magnets. The effects of Dy/La/Y on the electronic and magnetic properties of Nd2Fe14B permanent magnet with the site substitution mechanism were studied. The spin and the orbital magnetic moments of the Nd, Dy, Y, and La ion were found to be opposite to each other, which is in agreement with Hund’s rule. Moreover, the total orbital magnetic moment was found to be larger than that of the total spin magnetic moment. Y prefers the 4f site, while La on the other hand prefers the 4g site. The total magnetic moment of the Nd2Fe14B was in close agreement with the previous reported experimental value. DA - 2021-12 DB - ResearchSpace DP - CSIR J1 - South African Journal for Science and Technology, 40(1) KW - Density of states KW - Density functional theory KW - DFT KW - First principle KW - Nd2Fe14B KW - Permanent magnet LK - https://researchspace.csir.co.za PY - 2021 SM - 0254-3486 SM - 2222-4173 T1 - Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach TI - Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach UR - http://hdl.handle.net/10204/12650 ER - en_ZA
dc.identifier.worklist 25620 en_US


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