Half-metallic behavior in zirconium carbide (ZrC) doped with Cr and Mn

Bounouala, Z.; Goumrhar, F.; Drissi, L.B.; Laamara, R. Ahl

doi:10.1016/j.cocom.2021.e00553

Cited by 11 publications

(3 citation statements)

References 39 publications

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“…Various external conditions such as temperature variations and strain effect can influence on the HM nature of DMS when used in spintronic devices [20][21][22][23]. In this section, we will discuss in detail the effect of lattice compression and expansion on the magnetism of compounds.…”

Section: Robustnessmentioning

confidence: 99%

“…The synthesis of these compounds, as well as a large category of half-metallic ferromagnetic materials based on transition metal injection, has progressed rapidly through molecular beam epitaxy (MBE) [17], the sol-gel method [18] and the laser ablation method [19]. The determination of the percentage of impurities in DMSs alloys is another extremely important condition allowing to control the band gap, resistivity, temperature, magnetic moment and other important physical parameters [20][21][22][23].…”

Section: Introductionmentioning

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: Robustnessmentioning

confidence: 99%

Section: Introductionmentioning

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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“…Then half-metallic materials have become one of the materials that are frequently used in spintronic applications. They are quite distinctive from other materials with their 100% spin polarization properties around Fermi energy levels, since one of the spin-up or spin-down electron states cuts the Fermi energy level, the other does not [15][16][17][18][19][20]. Half-metallic properties of some half-full, quaternary Heusler alloys [21][22][23][24][25][26], diluted magnetic semiconductors [27][28][29][30], perovskite/double perovskite compounds [31,32] have been extensively studied in recent years.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

Özdemir

2023

Gazi University Journal of Science

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The half-metallic calculations of new variant perovskites Li2CrO6 and Li2CuO6 were carried out by using WIEN2k computational code. First, the ferromagnetic (FM) and non-magnetic (NM) phases were compared, and FM phases were obtained energetically more stable. The equilibrium lattice constants were obtained as 7.63 Å and 7.66 Å for Li2CrO6 and Li2CuO6, respectively. Second, the electronic calculations were performed, and the semiconduction properties were seen in spin-up states while spin-down states showed metallic nature. The band gaps were obtained as 1.806 eV and 1.177 eV for Li2CrO6 and Li2CuO6, respectively. Since variant perovskites Li2CrO6 and Li2CuO6 showed 100% spin polarizations, these were obtained as true half-metallic ferromagnetic materials. Then the total magnetic moments were obtained as 4.00 μB/f.u., 5.00 μB/f.u. When both the electronic and magnetic properties of the compounds are examined, the variant perovskites Li2CrO6 and Li2CuO6 are suitable materials for spintronics applications.

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High Curie Temperatures and Ferromagnetism Formation in Cr-substituted Oxide Lithium Compound

Mediane

Goumrhar

Drissi

et al. 2021

J Supercond Nov Magn

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Half-metallic behavior in zirconium carbide (ZrC) doped with Cr and Mn

Cited by 11 publications

References 39 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

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

High Curie Temperatures and Ferromagnetism Formation in Cr-substituted Oxide Lithium Compound

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Half-metallic behavior in zirconium carbide (ZrC) doped with Cr and Mn

Cited by 11 publications

References 39 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

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

High Curie Temperatures and Ferromagnetism Formation in Cr-substituted Oxide Lithium Compound

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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