Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

Monir, Mohammed El Amine; Baltache, H.; Murtaza, Ghulam; Khenata, R.; Ahmed, Waleed; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

doi:10.1016/j.jmmm.2014.08.014

Cited by 34 publications

(6 citation statements)

References 51 publications

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“…These states turn out to be unoccupied and develop the semiconducting gap. Furthermore, the electronic spin-polarization at the E F can be expressed by the following relation: [34]…”

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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“…These states turn out to be unoccupied and develop the semiconducting gap. Furthermore, the electronic spin-polarization at the E F can be expressed by the following relation: [34]…”

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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“…For Mn-doped CdS, μ B is determined to be 4.21 B, primarily arising from the d-states of Mn impurity atoms [69]. The total μ B of a system change in accordance with Hund's rule due to the existence of unpaired electrons which have a greater impact on the magnetic properties of the system than paired electrons [70]. Besides, the spin alignment direction is connected to the sign of μ B of different atoms.…”

Section: Magnetic Propertiesmentioning

confidence: 99%

Exploring the Mn doped BaTe alloy for spintronics and energy harvesting applications

Saleem,

Yaseen,

Aldaghfag

et al. 2024

Phys. Scr.

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In the present study, the ferromagnetic semiconductor behavior of Mn doped BaTe is reported along with their physical properties. The calculations are done by full potential linearized augmented plane wave (FP-LAPW) approach within spin-polarized density functional theory (SP-DFT). Formation energies were computed to satisfy the stability of reported alloys. The spin-polarization is included in the calculations to study the electronic (band structure (BS), density of states (DOS)) and magnetic characteristics. Ba1-xMnxTe elucidates the magnetic semiconductor nature with direct band gap (Eg) in both spin channels while indirect Eg (1.66 eV) is observed for pure BaTe compound. Stable ferromagnetic (FM) states are vindicated owing to the p-d hybridization which are contributors in inducing magnetic moments (μB) at interstitial and non-magnetic sites. The optical parameters (reflectivity, absorption coefficient, refraction, optical conductivity and dielectric function) were computed within an energy range of 0-10 eV. Thermoelectric (TE) features are also figured using Boltaz-Trap code in terms of thermal and electrical conductivity, figure of merit, Seebeck coefficient and power factor. The analysis of optical parameters suggests that the considered alloys is active within visible to UV-range, having potential applications in optoelectronic, photovoltaic and thermoelectric applications.

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“…The negative values of N 0 β are due to the strong attraction of the effective potential in the minority spin compared to that in the majority spin [58]. For Cd 0.75 V 0.25 Te alloys, the opposite sign values of N 0 α and N 0 β show that the valence and conduction band states interact in opposite ways during the exchange splitting operation [59].…”

Section: Magnetic Propertiesmentioning

confidence: 99%

First-principles study of the strain effect with half-metallic ferromagnetism in Cd _1−x V _x Te alloys: supercell approaches

Essebbahi

Goumrhar²,

Drissi³

et al. 2023

Phys. Scr.

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In this work, we study the e ect of vanadium (V) dopents on the structural, electronic and magnetic properties of the CdTe alloys using density functional theory (DFT). The calculations are performed as function of the concentration of V, in the host CdTe semiconductor using a 2×2×1 tetragonal supercell and a 2 × 2 × 2 cubic supercell. The lattice constants and bulk modulus of Cd1−xVxTe alloys are determined. The analysis of the density of states show that the Cd0.75 V0.25Te alloys, in the both supercells, present a total polarization of 100% at the Fermi level, which con rms a stable half-metallic ferromagnetism phase in these materials. However, the alloys Cd0.9375V0.0625Te and Cd0.875V0.125Te are almost half-metallic (HM). In addition, the electronic band structures are used to estimate the s(p)−d exchange constants mainly resulting from the p − d hybridization between V-3d and Te-p. Furthermore, the local magnetic moment of V of its free space charge value decreases leading to the appearance of a small magnetic moment on the Cd and Te sites. Besides, the magnetic stability at di erent doping concentrations in the ferromagnetic (FM) and anti- ferromagnetic (AFM) states are examined, where the total energy of the systems is considered as a stability criterion. The Curie temperature is evaluated to be above the ambient temperature in all compounds. Finally, the robustness of the half-metallicity with respect to the variation of the lattice constants are also investigated.

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Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

Cited by 34 publications

References 51 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

Exploring the Mn doped BaTe alloy for spintronics and energy harvesting applications

First-principles study of the strain effect with half-metallic ferromagnetism in Cd _1−x V _x Te alloys: supercell approaches

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Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

Cited by 34 publications

References 51 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

Exploring the Mn doped BaTe alloy for spintronics and energy harvesting applications

First-principles study of the strain effect with half-metallic ferromagnetism in Cd 1−x V x Te alloys: supercell approaches

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First-principles study of the strain effect with half-metallic ferromagnetism in Cd _1−x V _x Te alloys: supercell approaches