High Curie Temperature in (Fe/Cr)-doped Zincblende SnC Half-metal Ferromagnet: First-principles Study

Bounouala, Z.; El-Achari, T.; Goumrhar, F.; Drissi, L.B.; Fatni, Omkaltoume El; Laamara, R. Ahl

doi:10.1007/s10948-022-06226-4

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“…In the literature, a certain number of theoretical studies measured the threshold wavelengths of the photoelectric effect for semiconductors of types III-V, II-VI and IV-I. We can find GeC, which has a wavelength equal to 960 nm [23] , CdS, with λ 0 = 826 nm [22] and SnC, with λ 0 = 1409 nm [53].…”

Section: V-doped Cdtementioning

confidence: 94%

“…The calculated band gap of the minority spin E g ( ) and the half-metallic band gaps E HMg ( ) are considered important factors for a half-metallic material, which are presented in table 2. In general, E HMg is defined as the minimum between the lowest energy of the majority-spin and (minority-spin) conduction bands with respect to the Fermi level and the absolute values of the highest energy of the majority-spin and (minority-spin) valence bands [51][52][53]. Here, the presence of the E HMg at the minority spin for the Cd 0.75 V 0.25 Te alloys of the two supercells, which is situated between the minimum of the conduction bands and E F , confirms these alloys are good half-metallic materials as well as increasing proportionally with the expansion of the cell size.…”

Section: V-doped Cdtementioning

confidence: 99%

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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

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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Section: V-doped Cdtementioning

confidence: 94%

Section: V-doped Cdtementioning

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.

Self Cite

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High Curie Temperature in (Fe/Cr)-doped Zincblende SnC Half-metal Ferromagnet: First-principles Study

Cited by 1 publication

References 50 publications

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

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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High Curie Temperature in (Fe/Cr)-doped Zincblende SnC Half-metal Ferromagnet: First-principles Study

Cited by 1 publication

References 50 publications

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

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

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