Ab initio study of effect of Co substitution on the magnetic properties of Ni and Pt-based Heusler alloys

Roy, Tufan; Chakrabarti, Aparna

doi:10.1016/j.physleta.2017.02.020

Cited by 9 publications

(5 citation statements)

References 44 publications

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“…The calculation is based on the method proposed by Lichtenstein et al 30 where magnetic force theorem is used to calculate the following the equation, Here, is the scattering path operator, is the difference between the inverse single site matrices of up and down spin and is the trace of scattering matrices 31 . The calculation of has been done with the cluster radius of 2 a , where a is the lattice parameter.…”

Section: Methodsmentioning

confidence: 99%

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Half metallicity in Cr substituted Fe2TiSn

Chaudhuri

Salas

Srihari

et al. 2021

Sci Rep

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Band structure tailoring has been a great avenue to achieve the half-metallic electronic ground state in materials. Applying this approach to the full Heusler alloy Fe2TiSn, Cr is introduced systematically at Ti site that conforms to the chemical formula $${\text{Fe}}_{2} {\text{Ti}}_{{1 - x}} {\text{Cr}}_{x}$$ Fe 2 Ti 1 - x Cr x Sn. Compositions so obtained have been investigated for its electronic, magnetic, and electrical transport properties with an aim to observe the half-metallic ferromagnetic ground state, anticipated theoretically for Fe2CrSn. Our experimental study using synchrotron X-ray diffraction reveals that only compositions with $$x \le$$ x ≤ 0.25 yield phase pure L2$$_1$$ 1 cubic structures. The non-magnetic ground state of Fe2TiSn gets dramatically affected upon inclusion of Cr giving rise to a localized magnetic moment in the background of Ruderman–Kittel–Kasuya–Yosida (RKKY) correlations. The ferromagnetic interactions begin to dominate for x = 0.25 composition. Results of its resistivity and magnetoresistance (MR) measurement point towards a half-metallic ground state. The calculation of exchange coupling parameter, $$\hbox {J}_{{ij}}$$ J ij , and orbital projected density of states that indicate a change in hybridization between 3d and 5p orbital, support the observations made from the study of local crystal structure made using the extended X-ray absorption fine structure spectroscopy. Our findings here highlight an interesting prospect of finding half-metallicity via band structure tailoring for wide application in spintronics devices.

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Section: Methodsmentioning

confidence: 99%

“…Here, τ is the scattering path operator, is the difference between the inverse single site matrices of up and down spin and Tr L is the trace of scattering matrices 31 . The calculation of J ij has been done with the cluster radius of 2a, where a is the lattice parameter.…”

Section: Methodsmentioning

confidence: 99%

Half metallicity in Cr substituted Fe2TiSn

Chaudhuri

Salas

Srihari

et al. 2021

Sci Rep

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“…The experimental LP was used for the four HH (Youn and Min, 1995;Offernes et al, 2008;Hames, 1960) and one FH Ni2MnSb (Hames, 1960) compound. Theoretical LP was used for two FH compounds, Pd2MnSb (Webster and Tebble, 1968) and Pt2MnSn (Roy and Chakrabarti, 2017). The LP of the FH compound Pt2MnSb was estimated using the EMT, which lacks any experimental or theoretical values in the literature.…”

Section: Methods Of Calculationmentioning

confidence: 99%

A Comparative Study of Spin Magnetic Moment, Spin Polarization and Curie Temperature of Heusler type Compounds (A<sub>2-X-Y</sub>Z<sub>y</sub>)Mnz (A = Ni, Pd, Pt And Z = Sb, Sn)

Shahjahan

Roy

Sadique

2022

J Bangladesh Acad Sci

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The Heusler type compounds (A2-x-yZy)MnZ (A = Ni, Pd, Pt; Z = Sb, Sn; x = 1, 0; and y = 0, antisite defects of Z atoms) are investigated to understand the induced magnetic properties. The structural phases C1b type half Heusler (x = 1, y = 0) compounds AMnZ and the corresponding L21 type full Heusler (x = y = 0) compounds A2MnZ and some disordered compounds (A1-yZy)MnZ and (A2-yZy)MnZ (y = 0.01, 0.05) were calculated using the Korringa-Kohn-Rostoker Green’s function method. The antisite doping of 1% (5%) Sb retained (suppressed) the half metallicity at (Ni1-ySby)MnSb, whereas the other compounds were found to be gapless in both spin directions. The density of states at the Fermi level exhibits the explicit spin polarization in the compounds. The net magnetic moments of the compounds are closer in their values, wherein the manganese atom is responsible for the major contribution to the magnetic moments, which is much larger than the partial moment of the other constituents. The Curie temperature (TC) of the ordered ferromagnetic compounds was estimated using the mean-field approximation. The TC higher than the room temperature was found for the ordered compounds, except for the cases of Pt2MnSb and Pt2MnSn. No literature value of TC has been reported yet for these two compounds. Calculated spin moments and TC agree well with the experimental results, where available. J. Bangladesh Acad. Sci. 45(2); 217-229: December 2021

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“…Previous investigations on exchange coupling mechanisms among magnetic ions in X 2 MnZ Heusler alloys revealed an oscillatory behavior, where the interatomic distance determines both the intensity and nature (parallel or antiparallel) of the coupling. − The long-range magnetic ordering is described in a picture of localized magnetic moments from Mn atoms, interacting via the RKKY mechanism as first discussed by Reitz and Stearns, as a consequence of the large spatial separation of Mn atoms (>4 Å) which prevents any considerable overlapping among 3d Mn states . The nature and intensity of the exchange coupling J RKKY as a function of Mn–Mn interatomic distance ( d Mn – Mn ) are qualitatively depicted in Figure a.…”

Section: Conventional Heusler Alloysmentioning

confidence: 98%

“…In order to induce FM long-range ordering on the Ni–Mn–Ti system, Wei et al adopted the strategy of introducing Co atoms at Ni sites, resulting in Ni 2– x Co x Mn 1.4 Ti 0.6 quaternary series: , the first FSMA discovered among all- d -metal Heusler alloys. Partial substitution of Co atoms in Ni 2 MnZ systems has been previously studied in the literature, resulting in a strong local Mn(B)–Co(A/C)–Mn(D) exchange coupling with FM ordering, , which overcomes the Mn(B)–Mn(D) AFM coupling intrinsic of the B2-type disordered lattice. The phenomenon is referred to as the “ferromagnetic activation effect of the Co atom”. , A similar mechanism is responsible for FM ordering in Ni 2– x Fe x Mn 1.4 Ti 0.6 alloys, in which Fe plays the role of Co in the exchange coupling.…”

Section: All-d-metal Heusler Alloys: Recent Findingsmentioning

confidence: 99%

All-d-Metal Full Heusler Alloys: A Novel Class of Functional Materials

Paula

Reis

2021

Chem. Mater.

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Full Heusler alloys display a wide range of physical phenomena with potential applications in different areas. However, researchers still struggle to overcome many limiting factors to optimize their functional properties. Particularly, the poor mechanical properties of the X 2 YZ series undermine its exploration as shape memory alloys and solid-state cooling materials. Recently, the suppression of p−d covalent hybridization characteristic of these alloys came up as a promising approach, resulting in novel compounds displaying enhanced mechanical properties and large caloric effects. These materials have been named all-d-metal Heusler alloys. We discuss this advanced functional behavior in light of the recent theoretical and experimental findings. Moreover, we point out some open questions suggesting different pathways to guide further research on this topic.

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Ab initio study of effect of Co substitution on the magnetic properties of Ni and Pt-based Heusler alloys

Cited by 9 publications

References 44 publications

Half metallicity in Cr substituted Fe2TiSn

Half metallicity in Cr substituted Fe2TiSn

A Comparative Study of Spin Magnetic Moment, Spin Polarization and Curie Temperature of Heusler type Compounds (A<sub>2-X-Y</sub>Z<sub>y</sub>)Mnz (A = Ni, Pd, Pt And Z = Sb, Sn)

All-d-Metal Full Heusler Alloys: A Novel Class of Functional Materials

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