First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

Abstract In 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...

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Autores principales:	S. Menouer, O. Miloud Abid, A. Benzair, A. Yakoubi, H. Khachai, U. Schwingenschlögl
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/5fbc9400ac4a4734acdf751937210cf6
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spelling	oai:doaj.org-article:5fbc9400ac4a4734acdf751937210cf62021-12-02T14:42:21ZFirst principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds10.1038/s41598-021-89042-52045-2322https://doaj.org/article/5fbc9400ac4a4734acdf751937210cf62021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-89042-5https://doaj.org/toc/2045-2322Abstract In 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.S. MenouerO. Miloud AbidA. BenzairA. YakoubiH. KhachaiU. SchwingenschlöglNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q S. Menouer O. Miloud Abid A. Benzair A. Yakoubi H. Khachai U. Schwingenschlögl First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds
description	Abstract In 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.
format	article
author	S. Menouer O. Miloud Abid A. Benzair A. Yakoubi H. Khachai U. Schwingenschlögl
author_facet	S. Menouer O. Miloud Abid A. Benzair A. Yakoubi H. Khachai U. Schwingenschlögl
author_sort	S. Menouer
title	First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds
title_short	First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds
title_full	First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds
title_fullStr	First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds
title_full_unstemmed	First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds
title_sort	first principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the nd2mgge2 and gd2mgge2 intermetallic compounds
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/5fbc9400ac4a4734acdf751937210cf6
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First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

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