Ab-initio study of half-metallic ferromagnetism in the XCsSr (X=C, Si, Ge, and Sn) half-Heusler compounds

Rozale, H.; Khetir, M.; Amar, A.; Lakdja, A.; Sayede, Adlane; Benhelal, O.

doi:10.1016/j.spmi.2014.06.017

Cited by 52 publications

(6 citation statements)

References 34 publications

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Section: Electronic Propertiesmentioning

confidence: 99%

“…The planarity of some of the majority-spin bands means that Mn-d electrons are playing a dominant role[1]. The spin-flip gap (the half-metallic gap EHM) which is defined as the minimum energy required to flip a majority-spin electron from the valance band maximum to the minority-spin Fermi level[23], is 0.55 eV , 0.65 eV and 0.57 eV for KMnTe2, RbMnTe2, and CsMnTe2, respectively.We have also calculated the spin-projected total and partial density of states (DOS), to furtherexplain the electronic band structure. The corresponding partial densities of states (DOS) are illustrated in Figs.…”

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confidence: 99%

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Structural, electronic and magnetic properties of the manganese telluride layers AMnTe2 (A = K, Rb, Cs) from first-principles calculations

Benmakhlouf

Bourourou

Bouhemadou

et al. 2018

Journal of Magnetism and Magnetic Materials

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Using first-principles electronic structure calculations based on density functional theory (DFT), we investigate the structural, electronic and magnetic properties of the layered ternary manganese tellurides: AMnTe2 (A = K, Rb, and Cs). Calculations are accomplished within the full-potential linearized augmented plane wave (FP-LAPW) using the generalized gradient approximation GGA formalism for the exchange correlation term. We have treated all ferromagnetic, antiferromagnetic and non-magnetic phases and found that the ferromagnetic is the ground-state for all studied compounds. Moreover, all three compounds under study are half-metals with a total spin magnetic per formula unit of 4 which is mainly localized at the Mn atoms. We express for these compounds a new version of the Slater-Pauling rule and discuss in detail the origin of the minority-spin gap. Finally, we have also calculated some other relevant quantities such as the bulk modulus B, the pressure derivative B', the virtual semiconducting gap Eg, and the half-metallic gap EHM.

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Section: Electronic Propertiesmentioning

confidence: 99%

mentioning

confidence: 99%

Structural, electronic and magnetic properties of the manganese telluride layers AMnTe2 (A = K, Rb, Cs) from first-principles calculations

Benmakhlouf

Bourourou

Bouhemadou

et al. 2018

Journal of Magnetism and Magnetic Materials

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“…Previous works cover binary compounds with V-and VI-elements and confirm half-metallicity with ferromagnetic ordering [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17]. In particular, carbon-based compounds exhibit ferromagnetism in various structures as binaries [6,9,12,14,16] and also as heusler-type structures [18,19]. Moreover, elastic and vibrational stability have been confirmed for some binary compounds such as SrC and RbC [20].…”

Section: Introductionmentioning

confidence: 84%

Magnetism in RbxSr1-xC novel alloy

Berrezzoug¹,

Lakdja²

2020

Condens. Matter Phys.

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We report a study on the electronic and magnetic properties of a novel Rb x Sr 1−x C alloy. We find that the variation of the lattice parameter as function of Rb composition exhibits a deviation from the Vegard's law of about 0.4 Å. The total energy results predict a ferromagnetic ordering for Sr-rich alloy, and antiferromagnetic ordering for RbC-rich alloy with a total magnetic moment ranging from 2 to 3µ B per cation. As for the parent compounds, RbC and SrC, the origin of magnetism arises from the polarization of the carbon p-orbitals. From the spin-polarized calculations, we note that the half-metallicity in the Rb x Sr 1−x C alloy is confirmed for x < 0.875. On the other hand, a direct band gap is observed in the semiconducting spin part, in contrast to the pure parent compounds.

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“…Numerous studies have been carried out on such half-Heusler based alloys. In a recently published work, Rozale et al [30,31] confirmed the half metallicity behavior in half-Heusler compounds XRbSr (X = C, Si, and Ge) and XCsSr (X = C, Si, Ge, and Sn). In the same context, Benabboun et al [32] have explored the magnetic behavior of d 0 XCaZ (X =Li, Na; Z=B, C) half-Heusler and confrmed that the magnetism comes from atomic p orbitals, which persist in the alloys of calcium due to its large atomic radii.…”

Section: Introductionmentioning

confidence: 90%

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

et al. 2022

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Density functional theory (DFT) was applied to investigate the structural, electronic, elastic, magnetic, thermodynamic and half-metallic properties of the newly d0 Heusler alloys (HAs) CsCaZ (Z= Ge, Sn and Pb). Spin-polarised calculations show that the compounds studied are half-metallic with a magnetic moment of 1.00 μB at the equilibrium lattice parameter, which obeys the well-known Slater–Pauling rule Mtot = 8 – Zt. The half-metallic behavior of the compounds CsCaGe, CsCaSn and CsCaPb is predicted with respect to the equilibrium lattice constants for CsCaGe, CsCaSn and CsCaPb with a narrow band gap in the majority spin channel. Furthermore, the elastic constants (Cij) showed that these materials are ductile and anisotropic. In addition, the negative values of the calculated formation energy and cohesion energy indicate that CsCaZ (Z= Ge, Sn and Pb) are likely to be experimentally synthesized. Non-equilibrium Gibbs function is employed to calculate the thermodynamic properties through the quasi-harmonic Debye model in which the bulk modulus, heat capacity, Debye temperature, thermal expansion coefficient, and entropy are investigated at 0-20 Gpa pressure and 0-1200 K temperature ranges. The significant half-metallic behavior makes the CsCaZ (Z= Ge, Sn and Pb) compounds strong candidates for spintronic applications.

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Ab-initio study of half-metallic ferromagnetism in the XCsSr (X=C, Si, Ge, and Sn) half-Heusler compounds

Cited by 52 publications

References 34 publications

Structural, electronic and magnetic properties of the manganese telluride layers AMnTe2 (A = K, Rb, Cs) from first-principles calculations

Structural, electronic and magnetic properties of the manganese telluride layers AMnTe2 (A = K, Rb, Cs) from first-principles calculations

Magnetism in RbxSr1-xC novel alloy

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

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Ab-initio study of half-metallic ferromagnetism in the XCsSr (X=C, Si, Ge, and Sn) half-Heusler compounds

Cited by 52 publications

References 34 publications

Structural, electronic and magnetic properties of the manganese telluride layers AMnTe2 (A = K, Rb, Cs) from first-principles calculations

Structural, electronic and magnetic properties of the manganese telluride layers AMnTe2 (A = K, Rb, Cs) from first-principles calculations

Magnetism in RbxSr1-xC novel alloy

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

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Product

Resources

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Structural, electronic and magnetic properties of the manganese telluride layers AMnTe2 (A = K, Rb, Cs) from first-principles calculations

Structural, electronic and magnetic properties of the manganese telluride layers AMnTe2 (A = K, Rb, Cs) from first-principles calculations