DOI:10.5488/CMP.24.23703 arXiv:2106.13604
Title:
First-principles investigation of half-metallic ferromagnetism of Fe2YSn (Y = Mn, Ti and V) Heusler alloys
Author(s):
M. Sayah
(Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algérie),
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S. Zeffane
(Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algérie),
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M. Mokhtari
(Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algérie; 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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F. Dahmane
(Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algérie; Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara, Algérie),
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L. Zekri
(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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R. Khenata
(Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara, Algérie),
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N. Zekri
( 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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In this paper, we use the first-principles calculations based on the density functional theory to investigate structural, electronic and magnetic properties of Fe2YSn with (Y = Mn, Ti and V). The generalized gradient approximation (GGA) method is used for calculations. The Cu2MnAl type structure is energetically more stable than the Hg2CuTi type structure. The negative formation energy is shown as the evidence of thermodynamic stability of the alloy. The calculated total spin moment is found as 3μB and 0μB at the equilibrium lattice constant for Fe2MnSn and Fe2TiSn respectively, which agrees with the Slater-Pauling rule of Mt= Zt-24. The study of electronic and magnetic properties proves that Fe2MnSn and Fe2TiSn full-Heusler alloys are complete half-metallic ferromagnetic materials
Key words: Heusler alloy, electronic structure, first-principle calculations, half-metallicity
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