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Open AccessArticle

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

1
Department of Physics, College of Science, North China University of Science and Technology, Tangshan 063210, China
2
School of Physical Science and Technology, Southwest University, Chongqing 400715, China
*
Authors to whom correspondence should be addressed.
Crystals 2019, 9(9), 445; https://doi.org/10.3390/cryst9090445
Received: 12 August 2019 / Revised: 19 August 2019 / Accepted: 20 August 2019 / Published: 27 August 2019
(This article belongs to the Special Issue Structural Characterization of Metallic Complexes)
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. View Full-Text
Keywords: full-heusler; half-metal; direct band gap; first principles full-heusler; half-metal; direct band gap; first principles
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Chen, Z.; Xu, H.; Gao, Y.; Wang, X.; Yang, T. Site-Preference, Electronic, Magnetic, and Half-Metal Properties of Full-Heusler Sc2VGe and a Discussion on the Uniform Strain and Tetragonal Deformation Effects. Crystals 2019, 9, 445.

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