DOI:10.5488/CMP.23.33705 arXiv:2009.14708
Title:
Ab initio study of structural, electronic and magnetic properties of XSn3 (X = Gd, Cm) and GdxCm1-xSn3
compounds
Author(s):
M. Adnane
(Laboratoire des Matériaux Magnétiques, Universit\é Djillali Liabés de Sidi Bel-Abbés, Algérie),
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L. Djoudi
(Laboratoire des Matériaux Magnétiques, Université Djillali Liabés de Sidi Bel-Abbés, Algérie;
Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algeria),
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M. Merabet
(Laboratoire des Matériaux Magnétiques, Université Djillali Liabés de Sidi Bel-Abb\és, Algérie;
Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algeria),
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M. Boucharef
(Laboratoire des Matériaux Magnétiques, Université Djillali Liabés de Sidi Bel-Abbés, Algérie),
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F. Dahmane
( Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algeria),
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S. Benalia
(Laboratoire des Matériaux Magnétiques, Université Djillali Liabés de Sidi Bel-Abbés, Algérie;
Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algeria),
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M. Mokhtari
(Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algeria;
Université des Sciences et de la Technologie d'Oran Mohamed Boudiaf, USTO-MB, LEPM, BP 1505, El M' Naouar, 31000 Oran, Algeria),
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D. Rached
(Laboratoire des Matériaux Magnétiques, Université Djillali Liabés de Sidi Bel-Abbés, Algérie)
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In this paper, the structural, electronic and magnetic properties of the GdSn3, CmSn3 and GdxCm1-xSn3 compounds (x = 0.25, 0.5 and 0.75) were studied using the full-potential linearized augmented plane wave method, within the generalized gradient approximation +U. The ground-state properties are determined for the bulk materials GdSn3, CmSn3 and GdxCm1-xSn3 crystallized in AuCu3-type structure. The calculated structural, electronic and magnetic properties of GdSn3 compound are in good agreement with the existing experimental and theoretical data. It is found that the most stable magnetic configurations of both compounds CmSn3 and GdSn3 are anti-ferromagnetic type A (AFM-A) and have a metallic behavior. The magnetic moment found decreases with increasing the Cm composition in GdxCm1-xSn3 compounds. The results show that the GdSn3, CmSn3 and GdxCm1-xSn3 compounds share some properties, and may well be useful for spintronic applications.
Key words: ab initio study, intermetallic compounds, structural properties, electronic properties, magnetic properties
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