Half metallic ferromagnetism in Ni based half Heusler alloys

Amudhavalli, A.; Rajeswarapalanichamy, R.; Iyakutti, K.

doi:10.1016/j.commatsci.2018.02.026

Cited by 34 publications

(4 citation statements)

References 28 publications

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“…CoTiSb and NiTiSn were also predicted to be half-metallic ferromagnets, which exhibited a similar transition to metallic state by changing the concentration of valence electrons [15,16]. Recently, half-metallic ferromagnetism was predicted in ternary half-Heusler compounds like NiCrZ (Z = Si, Ge, Ga, Al, In, As) [17], XCrSb (X = Ti, Zr, Hf) [18], RuMnZ (Z = P, As) [19], GeNaZ (Z = Sr, Ba and Ca) [20] and CoTcSn [21]. The half metallic ferromagnetism was predicted in several examples of ternary full-Heusler alloys including Co 2 FeSi [22], Co 2 MSn (M = Ti, Zr, Hf) [23], Ti 2 FeSn [24], Co 2 YZ (Z = P, As, Sb, Bi) [25] and Co 2 YGe (Y = Mn, Fe) [26].…”

Section: Introductionmentioning

confidence: 99%

Lattice Dynamics, Mechanical Properties, Electronic Structure and Magnetic Properties of Equiatomic Quaternary Heusler Alloys CrTiCoZ (Z = Al, Si) Using First Principles Calculations

2022

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First principles calculations are performed to investigate the thermodynamical stability, dynamical, mechanical, electronic and magnetic properties of CrTiCoZ (Z = Al/Si) novel quaternary Heusler alloys. A Y-type III atomic configuration is found to be the most stable structure for both compounds. The lattice constant values obtained using GGA-PBE approach are 5.9368 Å and 5.7853 Å for CrTiCoAl and CrTiCoSi, respectively. Using the value of elastic moduli for both the compounds, the computed Pugh’s ratio value is 2.5 and 2.7 for CrTiCoAl and CrTiCoSi, respectively, which is higher than 1.75, indicating both the compounds are ductile in nature. The melting temperatures of both compounds are as high as 2142 K and 2420 K for CrTiCoAl and CrTiCoSi, respectively. The electronic structure calculations, using the GGA-PBE approach, show a half metallic behavior of CrTiCoAl. The spin-down channel exhibits a direct band gap of 0.15 eV, whereas the spin-up channel is metallic, making CrTiCoAl a half metallic ferromagnet with 100% spin polarization and an appreciable magnetic moment of −2 μB. However, CrTiCoSi is found to be semi-metallic in the spin-down channel and metallic in the spin-up channel, which leads to a spin polarization of 99.7% with a non-integer magnetic moment of −0.99 μB. The Curie temperature of CrTiCoAl is well above the room temperature (385 K), whereas that of CrTiCoSi is below the room temperature (203 K). Thus, CrTiCoAl is found to be more promising than CrTiCoSi as a spin injector in spintronic devices.

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Section: Introductionmentioning

confidence: 99%

Lattice Dynamics, Mechanical Properties, Electronic Structure and Magnetic Properties of Equiatomic Quaternary Heusler Alloys CrTiCoZ (Z = Al, Si) Using First Principles Calculations

2022

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“…For the four alloys, the γ-phase is energetically more stable than α and β phases, in addition this most stable state, was found to be nonmagnetic. The experimental synthesis of the H.H compounds XRhZ (X = V, Nb and Z = Si, Ge) compounds is only possible if the formation energy value ∆𝑯 𝒇 calculated according to relation (1) is negative [38].…”

Section: Results and Discussion 31mentioning

confidence: 99%

DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors

Ahmed,

Anissa,

Radouan

et al. 2024

East Eur. J. Phys.

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Density functional theory is used to explore the physical properties of the new half-Heusler alloys XRhZ (X =V, Nb and Z = Si, Ge). The exchange-correlation effects were treated by the TB-mBJ potential. The four studied compounds are nonmagnetic semiconductor with an indirect band gap. The formation enthalpy, cohesive energy and phonon band structures demonstrated that these semiconductors are structurally and dynamically stable. It was predicted by the elastic study that the XRhZ compounds (X = V, Nb and Z = Si, Ge) have stable mechanical properties, they possess an anisotropic character and reveal the ductile nature with a B/G ratio >1.75. The optical results show an interesting photocatalytic potential for the NbRhSi and NbRhGe semiconductors; they exhibit a high absorption coefficient in the visible domain, which is around 112.104 cm-1. For energies greater than 10 eV (UV domain), the refractive index is less than one. The thermoelectric results confirmed that the XRhZ (X=V, Nb and Z=Si, Ge) compounds are very attractive for thermoelectric devices working in large temperature range including ambient temperature.

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“…The compound RuCrAs is found to be stiffer than RuFeAs due to the high value of Y. Moreover, both the title materials are stiffer than the analogous RuVAs (153.812 GPa) [20], NiCrAs (47.50 GPa) [52], HfFeBi (139.60 GPa) [51] and TiFeBi (111.57 GPa) [51] compounds respectively. The computed values of ν predict that the alloys reveal the ionic bonding among the constituent atoms with central forces.…”

Section: Mechanical Stabilitymentioning

confidence: 93%

Investigation of mechanical, thermodynamical, dynamical and electronic properties of RuYAs (Y = Cr and Fe) alloys

Kalita

Ram

Limbu

et al. 2021

J. Phys.: Condens. Matter

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Investigation of structural, dynamical, mechanical, electronic and thermodynamic properties of RuYAs (Y = Cr and Fe) alloys have been performed from the first principle calculations. Among the three structural phases, ‘α’ phase is found to be energetically favorable for both the RuCrAs and RuFeAs compounds. The computed cohesive energies and phonon dispersion spectra indicate the structural and dynamical stabilities of both the compounds. Mechanical stability of these compounds are studied using elastic constants. The Pugh’s ratio predicts RuFeAs to be more ductile than RuCrAs. The RuCrAs alloy, on the other hand, is found to be a stiffer, harder and highly rigid crystal with stronger bonding forces than the RuFeAs. Furthermore, the thermodynamical properties have also been estimated with respect to the temperature under different pressures using the quasi-harmonic Debye model. In order to account for the effect of the highly correlated d transition elements in the system we incorporated the GGA + U approximations. Within the GGA + U approach, the electronic structure reveals the half-metallicity for both compounds, which follows the Slater–Pauling rule. The charge density and electron localized function reflect the covalent bonding among the constituent atoms. Bader analysis reveals that the charge transfer takes place from Cr/Fe to Ru and As atoms in both approximations. Both Raman and infrared active modes have been identified in the compounds.

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Half metallic ferromagnetism in Ni based half Heusler alloys

Cited by 34 publications

References 28 publications

Lattice Dynamics, Mechanical Properties, Electronic Structure and Magnetic Properties of Equiatomic Quaternary Heusler Alloys CrTiCoZ (Z = Al, Si) Using First Principles Calculations

Lattice Dynamics, Mechanical Properties, Electronic Structure and Magnetic Properties of Equiatomic Quaternary Heusler Alloys CrTiCoZ (Z = Al, Si) Using First Principles Calculations

DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors

Investigation of mechanical, thermodynamical, dynamical and electronic properties of RuYAs (Y = Cr and Fe) alloys

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