Structural and electronic properties of half-Heusler alloys PtXBi (with X=Mn, Fe, Co and Ni) calculated from first principles

Huang, Wenchao; Wang, Xiaofang; Chen, Xiaoshuang; Lü, Wei; Damewood, L.; Fong, C. Y.

doi:10.1016/j.jmmm.2014.10.068

Cited by 48 publications

(9 citation statements)

References 25 publications

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“…It can be visualized that states near the E F for both majority and minority spin states are mostly contributed due to the Cr/Mn (d-t 2g ) and Y (d-t 2g ) atoms, which is comparable to various other transition-metal element based HH materials. [3,33] To clarify the origin of the semiconducting gap, d-d hybridization nearby the Fermi energy level can be revealed inside Fig. 7.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Theoretical investigations of half-metallic ferromagnetism in new Half–Heusler YCrSb and YMnSb alloys using first-principle calculations

et al. 2016

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Structural, electronic, and magnetic properties of new predicted half-Heusler YCrSb and YMnSb compounds within the ordered MgAgAs C1 b -type structure are investigated by employing first-principal calculations based on density functional theory. Through the calculated total energies of three possible atomic placements, we find the most stable structures regarding YCrSb and YMnSb materials, where Y, Cr(Mn), and Sb atoms occupy the (0.5, 0.5, 0.5), (0.25, 0.25, 0.25), and (0, 0, 0) positions, respectively. Furthermore, structural properties are explored for the non-magnetic and ferromagnetic and anti-ferromagnetic states and it is found that both materials prefer ferromagnetic states. The electronic band structure shows that YCrSb has a direct band gap of 0.78 eV while YMnSb has an indirect band gap of 0.40 eV in the majority spin channel. Our findings show that YCrSb and YMnSb materials exhibit half-metallic characteristics at their optimized lattice constants of 6.67 Å and 6.56 Å, respectively. The half-metallicities associated with YCrSb and YMnSb are found to be robust under large in-plane strains which make them potential contenders for spintronic applications.

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Section: Electronic Propertiesmentioning

confidence: 99%

Theoretical investigations of half-metallic ferromagnetism in new Half–Heusler YCrSb and YMnSb alloys using first-principle calculations

et al. 2016

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“…1 shows the C1 b structure. Many of half-Heusler alloys have been predicted to be half-metals 7,8 with lattice constants deviating away (mostly larger) from the optimized lattice constants. For example, Damewood et al examined half-metallic properties and stability of lithiated half-Heusler alloys, LiMnZ (Z=N, P, Si).…”

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confidence: 99%

A half-metallic half-Heusler alloy having the largest atomic-like magnetic moment at optimized lattice constant

et al. 2016

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For half-Heusler alloys, the general formula is XYZ, where X can be a transition or alkali metal element, Y is another transition metal element, typically Mn or Cr, and Z is a group IV element or a pnicitide. The atomic arrangements within a unit-cell show three configurations. Before this study, most of the predictions of half-metallic properties of half-Heusler alloys at the lattice constants differing from their optimized lattice constant. Based on the electropositivity of X and electronegativity of Z for half-Heusler alloys, we found that one of the configurations of LiCrS exhibits half-metallic properties at its optimized lattice constant of 5.803Å, and has the maximum atomic-like magnetic moment of 5μB. The challenges of its growth and the effects of the spin-orbit effect in this alloy will be discussed.

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“…Since the discovery of the half-metallicity in the (HH) compounds, numerous researchers have done vigorous studies determining the stability of the physical/mechanical, electronic/phonon dispersion and as well as thermodynamic properties using First-Principles calculations. Amoung them are: ZrMnAs [27], PtXBi (X = Fe, Co, Mn and Ni) [28], ZrNiPb [29], and XVSb (X = Fe, Ni, Co) [30]. The works of Rogl and coworkers [31] provides an extensive review on the mechanical properties of many HH systems, like the XNiSn and XCoSb where X = T i, Zr and Hf.…”

Section: Introductionmentioning

confidence: 99%

Half-metallic Characteristics of the Novel Half Heusler Alloys XCrSb (X=Ti, Zr, Hf )

Iyorzor

Babalola

2022

J. Nig. Soc. Phys. Sci.

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Ab-initio calculations are performed to examine the structural, mechanical, electronic, magnetic and thermodynamic properties of the half-Heusler ternary alloys XCrSb (X = H f , Ti, Zr). In this study, the spin-polarized density functional theory (DFT) method that is spin-polarized with generalised gradient approximation (GGA) are used to perform ab-initio calculations to investigate the physical properties of a novel half-Heusler ternary alloys XCrSb (X = H f , Ti, Zr). It was confirmed that the alloys are stable mechanically and exhibit ferromagnetic states (FM). The study reveals that the alloys portray half-metallic character with narrow energy gaps. And it also shows that they have a total magnetic moment of approximately 3ub. From the formation energy calculation, it shows that the alloys can be synthesized experimentally. Also, it was observed that they are mechanically stable. The heat capacities and Debye temperatures were also computed and they show high thermodynamic stability.

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Structural and electronic properties of half-Heusler alloys PtXBi (with X=Mn, Fe, Co and Ni) calculated from first principles

Cited by 48 publications

References 25 publications

Theoretical investigations of half-metallic ferromagnetism in new Half–Heusler YCrSb and YMnSb alloys using first-principle calculations

Theoretical investigations of half-metallic ferromagnetism in new Half–Heusler YCrSb and YMnSb alloys using first-principle calculations

A half-metallic half-Heusler alloy having the largest atomic-like magnetic moment at optimized lattice constant

Half-metallic Characteristics of the Novel Half Heusler Alloys XCrSb (X=Ti, Zr, Hf )

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