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dc.contributor.authorMenouer, S.
dc.contributor.authorAbid, O. Miloud
dc.contributor.authorBenzair, A.
dc.contributor.authorYakoubi, A.
dc.contributor.authorKhachai, H.
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2021-05-26T07:41:29Z
dc.date.available2021-05-26T07:41:29Z
dc.date.issued2021-05-25
dc.date.submitted2020-11-08
dc.identifier.citationMenouer, S., Abid, O. M., Benzair, A., Yakoubi, A., Khachai, H., & Schwingenschlögl, U. (2021). First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds. Scientific Reports, 11(1). doi:10.1038/s41598-021-89042-5
dc.identifier.issn2045-2322
dc.identifier.doi10.1038/s41598-021-89042-5
dc.identifier.urihttp://hdl.handle.net/10754/669253
dc.description.abstractAbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
dc.publisherSpringer Science and Business Media LLC
dc.relation.urlhttp://www.nature.com/articles/s41598-021-89042-5
dc.rightsThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.
dc.rights.urihttps://creativecommons.org/licenses/by/4.0
dc.titleFirst principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalScientific Reports
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionLaboratoire d’Étude des Matériaux et Instrumentations Optiques, Département Matériaux et Développement Durable, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel Abbès, 22000 Sidi Bel Abbès, Algérie.
dc.contributor.institutionLaboratoire de Modélisation et Simulation Multi‑échelle, Faculté des Sciences Exactes, Département de Physique, Université Djillali Liabès de Sidi Bel Abbès, 22000 Sidi Bel Abbès, Algérie.
dc.identifier.volume11
dc.identifier.issue1
kaust.personSchwingenschlögl, Udo
dc.date.accepted2021-04-20
refterms.dateFOA2021-05-26T07:42:31Z
dc.date.published-online2021-05-25
dc.date.published-print2021-12


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This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.
Except where otherwise noted, this item's license is described as This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.