Site-Preference, Electronic, Magnetic, and Half-Metal Properties of Full-Heusler Sc2VGe and a Discussion on the Uniform Strain and Tetragonal Deformation Effects
Abstract
:1. Introduction
2. Calculation Methods
3. Results and Discussions
3.1. Competition of L21 and XA Structurein Full-Heusler Sc2VGe
3.2. Thermal Stability of XA-Type Sc2VGe
3.3. Total and Partial Density of States of XA-Type Sc2VGe
3.4. Effect of Uniform Strain on XA-Type Sc2VGe
3.5. The effect of Tetragonal Lattice Distortion on XA-Type Sc2VGe
4. Conclusions
- (i)
- The site-preference of FH alloy Sc2VGe was examined, and results showed that the L21 type is more stable than the XA type. We further calculated the electronic structures of both types of Sc2VGe and found that the XA-type alloy was an excellent half-metallic material, whereas the L21-type alloy was a magnetic metal. XA-type Sc2VGe can intrinsically provide single spin channel electrons, and therefore this material can be used for pure spin generation and injection.
- (ii)
- When XA-type Sc2VGe is at its equilibrium lattice parameter, its total magnetic moment is 3 μB, which is in accordance with the well-known Slater–Pauling rule, and the main contribution to the total magnetism came from V atoms.
- (iii)
- The effects of uniform strain and tetragonal lattice distortion on the electronic structures of XA-type Sc2VGe were also studied. We found that the half-metallic state can be maintained in a large area of the lattice parameter and the c/a ratio, indicating that XA-type Sc2VGe is a robust half-metallic material.
- (iv)
- The formation energy and cohesive energy were calculated and results showed that this alloy has extensive scope for use in experiments.
- (v)
- The half-metallic band gap and the band gap in the spin-up channel as a function of the lattice parameter and the c/a ratio were taken into consideration for XA-type Sc2VGe, and we found that the maximum half-metallic band gap around 6.6 Å was approximately 0.2 eV. Such a large value ensures that the half-metallic property of this material is not affected by external factors.
- (vi)
- All the aforementioned results indicate that XA-type Sc2VGe would be an ideal candidate in spintronics.
Author Contributions
Funding
Conflicts of Interest
References
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Type | Mtotal () | MSc () | MSc () | Energy (eV) | ||
---|---|---|---|---|---|---|
XA | 3.00 | −0.28 | 0.53 | 3.07 | −0.32 | −4641.30 |
L21 | 2.93 | −0.01 | −0.01 | 3.22 | −0.27 | −4641.64 |
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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. https://doi.org/10.3390/cryst9090445
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(9):445. https://doi.org/10.3390/cryst9090445
Chicago/Turabian StyleChen, Zongbin, Heju Xu, Yongchun Gao, Xiaotian Wang, and Tie Yang. 2019. "Site-Preference, Electronic, Magnetic, and Half-Metal Properties of Full-Heusler Sc2VGe and a Discussion on the Uniform Strain and Tetragonal Deformation Effects" Crystals 9, no. 9: 445. https://doi.org/10.3390/cryst9090445