Promising spintronics: Mn-based Heusler alloys Mn3Ga, Mn2YGa (Y = V, Nb, Ta), ScMnVGa

•HMMs, gapless HMMs and SGSs were observed.•Ferromagnetic and antiferromagnetic properties were observed.•Mn3Ga and Mn2YGa (Y = V, Nb, Ta) are promising candidates for FSMAs.•Mechanic stability of cubic and tetragonal structures were studied. High spin-polarized materials are expected for the develo...

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Published in:Journal of magnetism and magnetic materials 2020-03, Vol.497, p.166060, Article 166060
Main Authors: Fan, Li, Chen, Feng, Li, Chun-mei, Hou, Xun, Zhu, Xin, Luo, Jiang-lei, Chen, Zhi-Qian
Format: Article
Language:English
Subjects:
Antiferromagnetism
Density functional theory (DFT)
Elastic properties
Ferrimagnetism
Ferrimagnets
Ferromagnetism
First principles
Gapless half-metallicity
Heusler alloys
Magnetic properties
Magnetism and tetragonal distortion
Manganese
Martensitic transformations
Niobium
Shape memory alloys
Spin gapless semiconductors
Spintronics
Tantalum compounds
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Summary:•HMMs, gapless HMMs and SGSs were observed.•Ferromagnetic and antiferromagnetic properties were observed.•Mn3Ga and Mn2YGa (Y = V, Nb, Ta) are promising candidates for FSMAs.•Mechanic stability of cubic and tetragonal structures were studied. High spin-polarized materials are expected for the development of spintronic devices. In this work, we are aiming to find new spintronic materials in Mn-based binary, ternary and quaternary Heusler alloys by using the first-principles calculations. We investigated structures, electronic properties, magnetic, tetragonal distortion and mechanic properties of Mn3Ga, Mn2YGa (Y = V, Nb, Ta) and ScMnVGa. The results show that Mn3Ga, ScMnVGa type-I, and type-II have lower energy in antiferromagnetic (AFM) states than ferromagnetic (FM) and paramagnetic (NM). Mn2YGa (Y = V, Nb, Ta) compounds are more stable in FM states. The results of electronic and magnetic properties indicate that Mn3Ga is a gapless half-metallic antiferromagnet (Gapless HM-AFM). Mn2VGa and Mn2NbGa belong to gapless half-metallic ferrimagnets (Gapless HM-FE). Mn2TaGa is ferrimagnets. ScMnVGa type-I is half-metallic antiferromagnets (HM-AFM) and type-II belongs to spin gapless semiconductors with AFM (SGSs-AFM). Inspired by Ferromagnetic shape memory alloys (FAMAs), we performed tetragonal deformation of those compounds, and we predicted that Mn3Ga, Mn2YGa (Y = V, Nb, Ta) have possible martensitic transformations. Finally, the mechanical stability and elastic properties of above-mentioned in both cubic and tetragonal structures were discussed in detail.
ISSN:0304-8853
1873-4766
DOI:10.1016/j.jmmm.2019.166060