Investigations of the Electronic and Magnetic Structures of Zr2NiZ (Z = Ga, In, B) Heusler Compounds: First Principles Study

Hussain, Moaid K.; Hassan, Osama T.; Algubili, Abrar M.

doi:10.1007/s11664-018-6512-2

Cited by 27 publications

(5 citation statements)

References 26 publications

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“…5, confirming that the resulting half-metallic response of Cs 2 NpBr 6 is due to the spin polarizability. The amount of spin polarizability (P) can be estimated from the following relation: [24]…”

Section: Electronic Profilementioning

confidence: 99%

Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory*

2020

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By employing the spin resolved density functional theory, half-metallic character is investigated in Cs2NpBr6 having a K2PtCl6-type structure. The results precisely predict the half-metallic behavior of Cs2NpBr6. In spin-down state it presents an indirect band gap, while in spin-up channel it turns metallic. The structure optimization confirms the half-metallic nature in ferromagnetic configuration. The calculated magnetic moment is 3 μ B toward which the main contributor is the Np atom. Furthermore, all the computed results are compared with the available experimental and theoretical values. According to the present analysis, we recommend Cs2NpBr6 for spintronic applications.

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Section: Electronic Profilementioning

confidence: 99%

Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory*

2020

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“…Nonetheless, novel HAs are being studied theoretically due to fast computational facilities to predict their structural, electronic states, spin orientation, magnetic moment, bonding, mechanical, thermodynamic and thermoelectric properties. The recent first principles studies on some Co‐based, 44‐49 Fe‐based, 36,38,50‐53 Zr‐based 54‐56 and Ti‐based with new dimensions 57 HAs showed keen interest. As far as the research of Mn‐based full HAs is concerned, Mn 2 VAl was found the first full HA investigated in theoretical 58‐60 and experimental 61 research.…”

Section: Introductionmentioning

confidence: 99%

First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn ₂ PtCo Heusler alloy

et al. 2021

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Summary The structural, electronic, magnetic, mechanical and thermodynamic properties of the Mn2PtCo Heusler alloy have been investigated in the frame work of density functional theory (DFT). The cohesive energies confirm the Cu2MnAl‐prototype structure of Mn2PtCo with the ferromagnetic phase. The spin polarized electronic band profile of the Mn2PtCo exhibits its metallic character by considering the generalized gradient approximation (GGA) and modified Becke‐Johnson (GGA‐mBJ) approximation in the calculations. The magnetic moment is calculated to ~9 μB and it is in accordance with the Slater‐Pauling rule. From the analysis of mechanical properties the brittle nature is anticipated. Further to seek the applications of Mn2PtCo in device fabrication, the thermodynamic properties like entropy, heat capacity at constant volume, Debye temperature, Gruneisen parameter and thermal expansion coefficient within the temperature and pressure range of 0 to 1000 K and 0 to 24 GPa, respectively have also been estimated.

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“…Materials having maximum spin polarizability ( P ) are required for spintronic‐based applications. Polarizability P can be calculated as [ 41 ]

P = \frac{{DOS}_{↓} ((), E_{normalF}) - {DOS}_{↓} ((), E_{normalF})}{{DOS}_{↑} ((), E_{normalF}) + {DOS}_{↓} ((), E_{normalF})} \times 100 %

where DOS ↑ ( E F ) and DOS ↓ ( E F ) are total densities of state at Fermi level in spin‐up and ‐down configurations, respectively. To find the polarizability, we have calculated the total DOS via GGA and GGA + U as depicted in Figure 2A.…”

Section: Resultsmentioning

confidence: 99%

Magnetoelectronic properties of ferromagnetic compounds Rb₂TaZ₆ (Z = Cl, Br) for possible spintronic applications

Ali

Murtaza

Khan

et al. 2020

Int J of Quantum Chemistry

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Highly spin‐polarized ferromagnetic materials are essential for efficient spintronic devices. Here, 100% spin‐polarized compounds Rb2TaZ6 (Z = Cl, Br) studied via density functional theory are reported. These compounds show stability in the ferromagnetic phase with cubic symmetry and half metallic behavior, thereby exhibiting a nonzero direct band gap in the spin‐down channel and zero band gap in the spin‐up configuration. The Ta‐d sates contribute mainly to the net magnetic moments as explained by the crystal field theory and density of states. High Curie temperatures of 960.35 and 1021.74 K for Ra2TaCl6 and Rb2TaBr6, along with maximum spin polarizability, make these compounds favorable for efficient spintronic applications.

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Investigations of the Electronic and Magnetic Structures of Zr2NiZ (Z = Ga, In, B) Heusler Compounds: First Principles Study

Cited by 27 publications

References 26 publications

Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory*

Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory*

First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn ₂ PtCo Heusler alloy

Magnetoelectronic properties of ferromagnetic compounds Rb₂TaZ₆ (Z = Cl, Br) for possible spintronic applications

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Investigations of the Electronic and Magnetic Structures of Zr2NiZ (Z = Ga, In, B) Heusler Compounds: First Principles Study

Cited by 27 publications

References 26 publications

Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory*

Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory*

First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn 2 PtCo Heusler alloy

Magnetoelectronic properties of ferromagnetic compounds Rb2TaZ6 (Z = Cl, Br) for possible spintronic applications

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Product

Resources

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Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory*

Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory*

First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn ₂ PtCo Heusler alloy

Magnetoelectronic properties of ferromagnetic compounds Rb₂TaZ₆ (Z = Cl, Br) for possible spintronic applications