Site-Preference, Electronic, Magnetic, and Half-Metal Properties of Full-Heusler Sc2VGe and a Discussion on the Uniform Strain and Tetragonal Deformation Effects

Zongbin Chen,Yongchun Gao,Tie Yang,Xiaotian Wang,Heju Xu

doi:10.3390/cryst9090445

Zongbin Chen, Yongchun Gao + Show 3 more

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https://doi.org/10.3390/cryst9090445

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Abstract

A hypothetical full-Heusler alloy, Sc2VGe, was analyzed, and the comparison between the XA and L21 structures of this alloy was studied based on first-principles calculations. We found that the L21-type structure was more stable than the XA one. Further, the electronic structures of both types of structure were also investigated based on the calculated band structures. Results show that the physical nature of L21-type Sc2VGe is metallic; however, XA-type Sc2VGe is a half-metal (HM) with 100% spin polarization. When XA-type Sc2VGe is at its equilibrium lattice parameter, its total magnetic moment is 3 μ B , and its total magnetism is mainly attributed to the V atom. The effects of uniform strain and tetragonal lattice distortion on the electronic structures and half-metallic states of XA-type Sc2VGe were also studied. All the aforementioned results indicate that XA-type Sc2VGe would be an ideal candidate for spintronics studies, such as spin generation and injection.

Highlights

Since 1983 Groot et al [1] reported NiMnSb was a half-metal (HM) for the first time, Heusler alloys, including half-Heulser (HH) [2,3,4,5] and full-Heusler (FH) alloys [6,7,8,9,10,11,12,13,14,15], have attracted extensive attention from researchers
We should point out that traditional site-preference rule (SPR) may not be suitable for all FH alloys
We focused on FH alloy Sc2VGe, and showed a complete first-principle study on has a strong resistance to tetragonal lattice distortion

Summary

Introduction

Since 1983 Groot et al [1] reported NiMnSb was a half-metal (HM) for the first time, Heusler alloys, including half-Heulser (HH) [2,3,4,5] and full-Heusler (FH) alloys [6,7,8,9,10,11,12,13,14,15], have attracted extensive attention from researchers. HH compounds with HM properties have been widely reported [21,22,23]. HM properties, and that these alloys have large HM band gap values of 0.28 eV and 0.27 eV, respectively. In 2012, Yao et al [25] found that CoCrP and CoCrAs have HM properties with HM band gap values of. It was found that, in terms of lattice distortion, the HM properties of these alloys can be maintained in the range of −4.8% to 6.6% and −7.7% to 4.5%, respectively

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