A comparative study between Hg2CuTi and Cu2MnAl type structures for Zr2CoZ (Z = Al, Ga, In) Heusler alloys

Amari, D.; Mokhtari, M.; Dahmane, F.; Belfarh, T.; Tabeti, A.; Elkeurti, Mohammed; Khenata, R.

doi:10.1016/j.cjph.2019.05.024

Cited by 20 publications

(4 citation statements)

References 44 publications

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“…This means that even if the unit cell volume increases or decreases the material would present a high spin polarization typical for half metallic materials. In case of Zr 2 CoAl, the transition from metal behavior to half metallic characteristic occurs at a 6.43 A lattice parameter, and it remains stable at experimentally achievable increases of unit cell volume (Figure 10) [30][31][32][33][34]. By definition, in the case of a ferromagnetic material, a net magnetization may be measurable because even if the majority and minority density of states is identical and equally occupied; these are shifted against each other.…”

Section: Half-metallic Ferromagnetic Materialsmentioning

confidence: 98%

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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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Section: Half-metallic Ferromagnetic Materialsmentioning

confidence: 98%

“…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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“…A most important feature of the HAs is magnetoelectric, magneto-optical, [11,12] topological insulators, [13][14][15] and superconductivity. [16] In the past few years, considerable progress has been made in the theoretical and technological fields of conceptual understanding of semiconducting [17] and semimetallic [18,19] materials. In semimetals, the unit cell contains at least one transition metal (TM) atom, such as Co, Mn, or Fe, and their d-states are essential in half-metallicity.…”

Section: Introductionmentioning

confidence: 99%

First‐Principles Investigation on Thermoelectric and Vibrational Properties of Half‐Metallic Ir₂MnX (X = B, Al, Ga, In) Heusler Alloys

Balakrishnan

Alagarsamy

Vasu

2022

Physica Status Solidi (b)

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The electronic structure and thermoelectric (TE) properties of Ir (iridium)‐based Heusler alloys (HAs), Ir2MnX (X = B, Al, Ga, In), are examined by density functional theory (DFT). To the best of the authors' knowledge, there are no findings on the TE properties of these Ir‐based Heusler compounds. All of the Ir2MnX (X = B, Al, Ga, In) alloys are stabilized to ferromagnetic ordering. The calculated equilibrium lattice constants vary from other results by 0.2%. This study is focused on the half‐metallic behavior of the alloys based on their electronic structure and finite magnetic moment, which defines their viability for spintronic applications and TE device fabrication. The computed spin magnetic moments follow the Slater–Pauling rule. Among the four investigated compounds, Ir2MnB is dynamically unstable. The transport property is explored using the semiclassical Boltzmann transport theory for structurally and dynamically stable alloys Ir2MnX (X = Al, Ga, In). At 800 K, the maximum power factor of the alloys is achieved at a hole concentration of −1.25 × 1011 W m−1 K−2 s−1, indicating that these are promising TE application alloys.

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“…The alloys discovered by Heusler in 1903 have been studied extensively in the scientific world for a long time both experimentally and theoretically [1,2]. These alloys can be found in Hg 2 CuTi or Cu 2 MnAl structures and space numbers of 216 or 225 [3][4][5][6][7]. Heusler alloys can be synthesized with XYZ, X 2 YZ, and XX'YZ chemical formulations as half-Heusler [8][9][10][11], full Heusler [12][13][14][15], and quaternary Heusler [13][14][15][16][17][18][19][20] alloys, respectively.…”

Section: Introductionmentioning

confidence: 99%

The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

Özdemir

Doğruer

2021

Phys. Scr.

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The first-principle calculations of PtWZ (Z= In, Tl, Sn, and Pb) half-Heusler alloys were calculated by WIEN2k for GGA and GGA+mBJ methods. First, the ferromagnetic (FM) phases were obtained more energetically stable than non-magnetic (NM) and antiferromagnetic (AFM) phases in each alloy. The Curie temperatures of PtWIn, PtWTl, PtWSn, and PtWPb alloys were obtained as 286.98 K, 467.14 K, 721.98 K, and 1114.31 K, respectively, by utilizing the energy differences of the AFM and FM phases. In each method and alloy used, spin-up electrons showed metallic character. In the GGA method, PtW(In, Tl) alloys have direct band gaps of 0.72044 eV and 0.91488 eV in spin-down electrons, while PtW(Sn, Pb) alloys have indirect band gaps of 1.2558 eV and 1.11892 eV, respectively. In the GGA+mBJ method, the bandgap directions in all compounds remained the same. Here, band gaps in PtW(In, Tl, Sn, and Pb) alloys were obtained as 0.99918 eV, 1.15385 eV, 1.42676 eV, and 1.17497 eV, respectively. While the total magnetic moment values of PtW(In, Tl) half-Heusler alloys were obtained as 1.00 μB/f.u., the total magnetic moments of PtW(Sn, Pb) alloys were obtained as 2.00 μB/f.u. These results are in full agreement with the Slater-Pauling rule. According to elastic calculations, PtWIn, PtWTl, PtWSn, and PtWPb half-Heusler alloys are elastically stable and ductile.

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A comparative study between Hg2CuTi and Cu2MnAl type structures for Zr2CoZ (Z = Al, Ga, In) Heusler alloys

Cited by 20 publications

References 44 publications

Zr-Based Heusler Compounds for Biomedical Spintronic Applications

Zr-Based Heusler Compounds for Biomedical Spintronic Applications

First‐Principles Investigation on Thermoelectric and Vibrational Properties of Half‐Metallic Ir₂MnX (X = B, Al, Ga, In) Heusler Alloys

The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

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A comparative study between Hg2CuTi and Cu2MnAl type structures for Zr2CoZ (Z = Al, Ga, In) Heusler alloys

Cited by 20 publications

References 44 publications

Zr-Based Heusler Compounds for Biomedical Spintronic Applications

Zr-Based Heusler Compounds for Biomedical Spintronic Applications

First‐Principles Investigation on Thermoelectric and Vibrational Properties of Half‐Metallic Ir2MnX (X = B, Al, Ga, In) Heusler Alloys

The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

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First‐Principles Investigation on Thermoelectric and Vibrational Properties of Half‐Metallic Ir₂MnX (X = B, Al, Ga, In) Heusler Alloys