Electronic structures and magnetism in the Li2AgSb-type Heusler alloys, Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study

Wang, X.T.; Cui, Yuting; Liu, X.F.; Liu, G.D.

doi:10.1016/j.jmmm.2015.06.035

Cited by 55 publications

(15 citation statements)

References 29 publications

(29 reference statements)

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“…However, the calculated magnetic moments per formula unit for LiCrZ (Z = S, Se, Te) are not the integral Bohr magneton for the most stable phase. As is known, for the Heusler-type HMMs, their calculated M t is usually an integer value [ 27 , 28 , 29 , 30 ]. The non-inter values of M t for LiCrZ (Z = S, Se, Te) in type II indicate that they are not HMMs in the most stable phase.…”

Section: Resultsmentioning

confidence: 99%

Largest Magnetic Moments in the Half-Heusler Alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A First-Principles Study

2017

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Abstract:A recent theoretical work indicates that intermetallic materials LiMnZ (Z = N, P) with a half-Heusler structure exhibit half-metallic (HM) behaviors at their strained lattice constants, and the magnetic moments of these alloys are expected to reach as high as 5 µ B per formula unit. (Damewood et al. Phys. Rev. B 2015, 91, 064409). This work inspired us to find new Heusler-based half-metals with the largest magnetic moment. With the help of the first-principles calculation, we reveal that XCrZ (X = K, Rb, Cs; Z = S, Se, Te) alloys show a robust, half-metallic nature with a large magnetic moment of 5 µ B at their equilibrium and strained lattice constants in their most stable phases, while the excellent HM nature of LiCrZ (Z = S, Se, Te) alloys can be observed in one of their metastable phases. Moreover, the effects of uniform strain in LiCrZ (Z = S, Se, Te) alloys in type II arrangement have also been discussed.

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Section: Resultsmentioning

confidence: 99%

Largest Magnetic Moments in the Half-Heusler Alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A First-Principles Study

2017

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“…The above parameters ensure the accuracy of the calculated results based on the references [39]. Similar methods to investigate the electronic structures of Heusler alloys can be found in [30][31][32][33].…”

Section: Calculation Methodsmentioning

confidence: 76%

“…For example, Kogachi et al [29] studied the electronic and magnetic properties of Co 2 MnZ (Z = Si, Ge, Sn). Liu et al [30] investigated the electronic structures of Mn 2 CoZ (Z = Al, Si, Ge, Sn, Sb) in detail and found two mechanisms to induce the band gap for minority spin states near the Fermi level; Wang et al [31] studied the electronic and magnetic properties of FH alloy Zr 2 CoZ (Z = Al, Ga, In, Si, Ge, Sn, Pb, Sb) and found that the half-metallicities are robust against lattice distortion; Wang et al also studied the site preferences of the Titanium-based [32] and Hf 2 V-based [33] FH alloys, and found that most of these alloys are likely to form the L2 1 structure instead of the XA structure. Thus, the traditional site-preference rule (SPR) may not be suitable for all FH alloys, such as X 2 YZ, where X is a low-valent transition metal element, such as, Ti, Zr, Sc, and Hf.…”

Section: Introductionmentioning

confidence: 99%

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

Chen

Gao

et al. 2019

Crystals

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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.

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“…A typical example of density of states for a half-metallic ferromagnet is exemplified in case of Zr 2 CoAl [30][31][32][33][34] (see Figure 8). In the majority channel, the significant contribution to density of states comes from the zirconium, located in the origin of unit cell and the cobalt atom.…”

Section: Half-metallic Ferromagnetic Materialsmentioning

confidence: 99%

Zr-Based Heusler Compounds for Biomedical Spintronic Applications

Birsan¹,

Kuncser²

2021

Magnetic Materials and Magnetic Levitation

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Current advances in microelectronics depend on novel approaches based on the synergistic use of charge and spin dynamics of electrons in multi-functional materials. Such new concepts have already found practical applications in magnetoelectronics or spintronics (e.g., spin valves or nonvolatile memory components). For efficient spintronic devices, it is desirable to have an enhanced spin polarization, that, to work with nearly 100% spin-polarized currents. Since half metallic materials have electrons of unique spin polarization around the Fermi level (finite density of states in only one spin channel), they are promising candidates for use as spin injectors in spintronic devices. Although the Heusler compounds reported in the literature presenting half-metallic ferro/ferrimagnetism are numerous, only a few contain elements with low toxicity, as for example zirconium, being also susceptible of convenient preparation and processing. Therefore, in future, zirconium-based compounds could become a much suitable alternative to the presently known cobalt, iron, chromium, titanium, manganese, or scandium-based half-metallic Heusler compounds, being of interest especially in biomedical spintronic related applications involved in corrosive/active environment.

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Electronic structures and magnetism in the Li2AgSb-type Heusler alloys, Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study

Cited by 55 publications

References 29 publications

Largest Magnetic Moments in the Half-Heusler Alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A First-Principles Study

Largest Magnetic Moments in the Half-Heusler Alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A First-Principles Study

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

Zr-Based Heusler Compounds for Biomedical Spintronic Applications

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