First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd(2)MgGe(2) and Gd(2)MgGe(2) intermetallic compounds

In recent years the intermetallic ternary RE(2)MgGe(2) (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 Nd(2)MgGe(2) and Gd(2)MgGe(2). Spin–orbit coupli...

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Autores principales: Menouer, S., Abid, O. Miloud, Benzair, A., Yakoubi, A., Khachai, H., Schwingenschlögl, U.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8149671/
https://www.ncbi.nlm.nih.gov/pubmed/34035317
http://dx.doi.org/10.1038/s41598-021-89042-5
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author Menouer, S.
Abid, O. Miloud
Benzair, A.
Yakoubi, A.
Khachai, H.
Schwingenschlögl, U.
author_facet Menouer, S.
Abid, O. Miloud
Benzair, A.
Yakoubi, A.
Khachai, H.
Schwingenschlögl, U.
author_sort Menouer, S.
collection PubMed
description In recent years the intermetallic ternary RE(2)MgGe(2) (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 Nd(2)MgGe(2) and Gd(2)MgGe(2). 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.
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spelling pubmed-81496712021-05-26 First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd(2)MgGe(2) and Gd(2)MgGe(2) intermetallic compounds Menouer, S. Abid, O. Miloud Benzair, A. Yakoubi, A. Khachai, H. Schwingenschlögl, U. Sci Rep Article In recent years the intermetallic ternary RE(2)MgGe(2) (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 Nd(2)MgGe(2) and Gd(2)MgGe(2). 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. Nature Publishing Group UK 2021-05-25 /pmc/articles/PMC8149671/ /pubmed/34035317 http://dx.doi.org/10.1038/s41598-021-89042-5 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open Access 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. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Menouer, S.
Abid, O. Miloud
Benzair, A.
Yakoubi, A.
Khachai, H.
Schwingenschlögl, U.
First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd(2)MgGe(2) and Gd(2)MgGe(2) intermetallic compounds
title First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd(2)MgGe(2) and Gd(2)MgGe(2) intermetallic compounds
title_full First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd(2)MgGe(2) and Gd(2)MgGe(2) intermetallic compounds
title_fullStr First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd(2)MgGe(2) and Gd(2)MgGe(2) intermetallic compounds
title_full_unstemmed First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd(2)MgGe(2) and Gd(2)MgGe(2) intermetallic compounds
title_short First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd(2)MgGe(2) and Gd(2)MgGe(2) intermetallic compounds
title_sort first principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the nd(2)mgge(2) and gd(2)mgge(2) intermetallic compounds
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8149671/
https://www.ncbi.nlm.nih.gov/pubmed/34035317
http://dx.doi.org/10.1038/s41598-021-89042-5
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