Ab initio study of the half-metallic full-Heusler compounds Co2ZAl [Z = Sc, Ti, V, Cr, Mn, Fe]; the role of electronic correlations

Nepal, S.; Dhakal, Ramesh; Galanakis, I.

doi:10.1016/j.mtcomm.2020.101498

Cited by 20 publications

(4 citation statements)

References 32 publications

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“…Then we calculate the band structures of Co 2 FeAl and Co 2 ScAl without SOC along the high symmetric line Γ-Z, which corresponds to the electronic transport direction, and the numerical results are shown in figures 2(a) and (b). The former one is HMF in agreement with the previous literature [44] and the latter is NM following the Slater-Pauling rule. In addition, a symmetry matched spin-up but not spin-down band dispersions from Γ to Z between Co 2 FeAl and Co 2 ScAl can be observed in the vicinity of Fermi level (E F ).…”

Section: Resultssupporting

confidence: 91%

Giant magnetoresistance in spin valves realized by substituting Y-site atoms in Heusler lattice

Zhang

Jiang

et al. 2022

J. Phys.: Condens. Matter

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"All-Heusler'' spin-valve constructed by two half-metallic Heusler electrodes and a non-magnetic Heusler spacer contains two interfaces that have a crucial influence on the magnetoresistance. In order to reduce the disorder at the interface and protect the half metallicity of the electrode at the same region, we propose a scheme to construct a spin valve by replacing the Y-site atoms in the half-metallic Heusler electrode to obtain the corresponding non-magnetic spacer based on the Slater-Pauling rule. In this way, the lattice and band match of the two materials can be ensured naturally. By using Co2FeAl as electrode and Co2ScAl as the spacer materials, we construct the Co2FeAl/Co2ScAl/Co2FeAl(001)-spin valve. Based on the first-principles calculation, the most stable FeAl/CoCo-interface is determined both from the phonon spectra and the formation energy when the spacer Co2ScAl grows on the FeAl-terminated (001) surface of electrode material Co2FeAl. By comparing the projected density of states of the interfacial atoms with the corresponding density of states of the bulk electrode material, only the value of spin-up state of Al changes from 0.17 states/atom/eV to 0.06 states/atom/eV before and after substitution, the half metallicity at the interface is maintained. As a result, the spin-dependent transport properties show significant theoretical magnetoresistance MRop which can reach up to 1010% and much larger than 106% reported before.

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Section: Resultssupporting

confidence: 91%

Giant magnetoresistance in spin valves realized by substituting Y-site atoms in Heusler lattice

Zhang

Jiang

et al. 2022

J. Phys.: Condens. Matter

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“…So, when the spin magnetic moment of Fe increases with an increase in U, a weak influence is also observed correspondingly on the spin magnetic moment of Sn. Nepal et al 42 reported similar behavior in Co 2 ZAl (Z = Sc, Ti, V, Cr, Mn and Fe) alloys, namely, when the spin magnetic moment of the Z atom changes either by introducing a U value or by changing the Z element, a corresponding change was observed in the weak spin magnetic moment of the sp element. The theoretically calculated value of M t of CFS by different authors varies from 5.52 μ B -5.70 μ B 3,4,18,19 which validates our calculated value of spin magnetic moment for those U values where minority gap is very close to E F .…”

Section: Resultsmentioning

confidence: 73%

“…This is because both Co atoms are in equivalent environment consisting of 4 Fe and 4 Sn atoms despite being in different sublattices. 42 For non-zero U value, the Coulomb interaction parameter plays an important role since Fe and Sn atoms are surrounded by eight Co atoms as their first neighbours. In the case of Fe, as U value is increased, the individual spin magnetic moment of Fe as well as the total spin magnetic moment (M t ) increases as illustrated in Table I.…”

Section: Resultsmentioning

confidence: 99%

Enhanced Magnetic Properties of Electrodeposited Co₂FeSn Film with High Structural Order

Pathak

Bisht²,

Srinivasan³

2022

J. Electrochem. Soc.

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Near stoichiometric Co2FeSn Heusler alloy films with a highly ordered L2 1 structure and mean grain size of 23 ± 1 nm have been prepared on a polycrystalline copper substrate for the first time by an electrodeposition route. Deposition potential -4.0 V yielded the stoichiometric alloy composition in the potentiostatic mode. The highly disordered as-deposited alloy film crystallized into the ordered stable Heusler alloy structure upon heat treatment under vacuum. The heat-treated film exhibited the highest magnetic moment (5.18 ± 0.04 μB/f.u. at 5 K) and Curie temperature (1123 K) ever achieved in this alloy in any form. The very high value of Keff (~106 erg/cc) obtained for this alloy makes this alloy promising for high-density magnetic recording application. Ab initio studies using GGA+U approach provide information on the minority gap near the Fermi level and its tunability as a function of the electron correlation factor represented by Hubbard parameter U.

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“…The hybridization scheme for different types of Heusler alloys are well known [11][12][13] and has been used extensively to explain the observed electronic and magnetic properties of a large number of compounds [28,62,63]. In Quaternary Heusler Compounds which follow the M t = N v − 24 rule, due to the equivalent nature of A and C coordinates, X and X' elements hybridize first to form double e g and triple t 2g hybrids.…”

Section: Slater-pauling Behavior and Hybridization In Quaternarymentioning

confidence: 99%

Ab-initio study of stable 3d, 4d and 5d transition metal based Quaternary Heusler compounds

Nepal¹,

Dhakal²,

Galanakis³

et al. 2022

Preprint

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The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave pseudopotential method within the framework of density functional theory (DFT), we investigate 25 Quaternary Heusler compounds for their electronic, magnetic, and mechanical properties. The Open Quantum Materials Database (OQMD) is used to screen a large number of compounds to narrow down the possible synthesizable materials. The convex-hull distance and elastic constants are exploited to confirm the thermodynamic and mechanical stability of the compounds. The careful study of the different structures suggests that 5 of the compounds crystallize in type-1 structure whereas 20 compounds adopt type-3 structure. The possible explanation for the observed behavior is made by invoking electronegativity arguments and through the study of individual spin magnetic moments in different structures. The compounds with diverse electronic and magnetic properties such as half-metallicity, spin gapless semiconducting behavior, and non-magnetic semi-conducting property have been identified.

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Ab initio study of the half-metallic full-Heusler compounds Co2ZAl [Z = Sc, Ti, V, Cr, Mn, Fe]; the role of electronic correlations

Cited by 20 publications

References 32 publications

Giant magnetoresistance in spin valves realized by substituting Y-site atoms in Heusler lattice

Giant magnetoresistance in spin valves realized by substituting Y-site atoms in Heusler lattice

Enhanced Magnetic Properties of Electrodeposited Co₂FeSn Film with High Structural Order

Ab-initio study of stable 3d, 4d and 5d transition metal based Quaternary Heusler compounds

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Ab initio study of the half-metallic full-Heusler compounds Co2ZAl [Z = Sc, Ti, V, Cr, Mn, Fe]; the role of electronic correlations

Cited by 20 publications

References 32 publications

Giant magnetoresistance in spin valves realized by substituting Y-site atoms in Heusler lattice

Giant magnetoresistance in spin valves realized by substituting Y-site atoms in Heusler lattice

Enhanced Magnetic Properties of Electrodeposited Co2FeSn Film with High Structural Order

Ab-initio study of stable 3d, 4d and 5d transition metal based Quaternary Heusler compounds

Contact Info

Product

Resources

About

Ab initio study of the half-metallic full-Heusler compounds Co2ZAl [Z = Sc, Ti, V, Cr, Mn, Fe]; the role of electronic correlations

Enhanced Magnetic Properties of Electrodeposited Co₂FeSn Film with High Structural Order