۱- Introduction

۲- Calculation details

۳- Results and discussion

۴- Conclusion

References

Abstract

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.

Introduction

Spintronics is considered to be one of the most promising subjects in the information age because spintronic devices use not only the state of charge but electronic spin to transfer and store information, which speeds up information transmission and reduces energy losses. The findings of Giant Magnetoresistance (GMR), Colossal Magnetoresistance (CMR) and Tunnel Magnetoresistance (MGR) accelerate the development of spintronics. Despite great potential advantages, spintronics still faces some challenges, such as, generate high spin injectors. However, the discovery of half-metallic ferrimagnet has improved this problem, which is an ideal semiconductor spin-injection source due to it has 100% spin polarizability. Among different halfmetallic materials, Heusler alloys are prominent especially owing to high Curie temperature and flexible electronic structures [1,2]. Since De Groot et al. [3] discovered the half-metallic ferromagnets of NiMnSb, while they were calculating the energy band using the planewave method, this intermetallic materials with unusual electronic structures arouse people’s attention. In the big family of Heusler alloys, Co-based Heusler alloys [4–۶] usually show magnetism, and the source of this property is direct interaction between Co-Co atoms. Cu-based Heusler alloys [7–۹] are typical representative of non-magnetic elements show ferromagnetic after high-ordered, Pd-based Heusler alloys [10,11] which contain rareearth elements is superconducting, Ni2Mn-based Heusler alloys [12–۱۷] have both ferromagnetic properties and thermoelastic martensitic transformation, which realizing magnetic-field-induced strain, shape memory effect, magnetoresistance effect and other application functions. At present, most research focuses on ternary Mn-based Heusler alloys, and they usually behave ferromagnetic or ferromagnetic [18–۲۱]. Actually, besides half-metallic ferromagnets and ferrimagnets, half-metallic antiferromagnets also worthy of study. Not only it has 100% spin polarizability, but its total magnetic moment is zero. Thus, it means that when HM-AFMs are applied to spintronic devices, and those alloys will get the feature of the low-stray field and low energy loss. HM-AFMs were discovered in Heusler alloys [22] and perovskite compounds [23]. Besides, the martensitic transformation was found in some Mn-based Heusler alloys [24–۲۶].