Theoretical Investigation of the Electronic Structure and Magnetic Properties in Ferromagnetic Rock-Salt and Zinc Blende Structures of 3d (V)-Doped MgS

Abdelli, Zeyneb; Meddour, Athmane; Bourouis, Chahrazed; Gous, Mohammed Hadi

doi:10.1007/s11664-019-07112-x

Cited by 13 publications

(2 citation statements)

References 41 publications

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“…15 This half-metallic state owing to the level of spin-down and spin-up of vanadium ions available at the Fermi level may conduct to produce an effective ferromagnetic p–d exchange. 16 On the other hand, in comparison to the other common transition metal ions with more than five d electrons (cobalt, iron, or nickel), vanadium ions owing to the various strengths of spin–orbital coupling behave in different magnetic traits. 15 The main issue with these transition metal ions is their instability; to solve this problem, one of the best ways is to link them to the CN surface, which leads to their stability due to their unique electronic structure.…”

Section: Introductionmentioning

confidence: 99%

High proficiency Ag/β-Ag₂WO₄/V₃O₄/g-C₃N₄ heterojunction photocatalyst for the actuation of C(OH)–H bond

Zolfi,

Ghobadifard,

Mohebbi

2024

New J. Chem.

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Section: Introductionmentioning

confidence: 99%

High proficiency Ag/β-Ag₂WO₄/V₃O₄/g-C₃N₄ heterojunction photocatalyst for the actuation of C(OH)–H bond

Zolfi,

Ghobadifard,

Mohebbi

2024

New J. Chem.

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“…Results indicate a half-metallic ferromagnetic character of these alloys, with an atomic magnetic moment as large as 4 µ B for Fe atom. MgS in rock-salt and zinc-blende structures doped with Vanadium Mg 1−x V x S (x = 0, 0.25, 0.5, and 0.75) have been investigated by Abdellit et al [15]. Calculations indicate the magnetic semiconductor and half-metallic nature of the doped rock-salt and zinc-blende systems, respectively.…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, and Magnetic Properties of Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) Alloys Studied by First-principles Calculations

et al. 2022

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In this work, the structural, electronic, and magnetic properties of the Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) (x = 0, 0.25, 0.5, 0.75, and 1) compounds are investigated using first-principles calculations. Crystallizing in fluorite structure, SrF\(_{2}\) is a magnetism-free indirect gap insulator with band gap of 11.61 eV as determined by the reliable mBJK functional. Mn substitution induces the magnetic insulator behavior as both spin configurations exhibit large band gaps with a strong spin-polarization. Specifically, spin-up energy gaps of 8.554, 7.605, 6.902, and 6.154 eV are obtained for Sr\(_{0.75}\)Mn\(_{0.25}\)F\(_{2}\), Sr\(_{0.5}\)Mn\(_{0.5}\)F\(_{2}\), Sr\(_{0.25}\)Mn\(_{0.75}\)F\(_{2}\), and MnF\(_{2}\), respectively. Whereas, the spin-down state shows larger values of 8.569, 8.864, 9.307, and 9.837 eV, respectively. Consequently, significant magnetization is induced and an integer total spin magnetic moment of 5 \(\mu_{B}\) is obtained, being produced mainly by the spin-up Mn-3d state. Finally, the formation enthalpy and cohesive energy are determined, which indicate good thermodynamic and structural stability of the studied materials. Results suggest that Mn substitution at the Sr-sites of SrF\(_{2}\) compound may be an efficient approach to create new magnetic materials to be used in the spintronic devices.

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Investigation of Mg_1−xNi_xS Alloys for Spintronic and Optoelectronic Application

Haider,

Saleem,

Aldaghfag

et al. 2024

Physica Status Solidi (b)

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Herein, the full potential linearized augmented plane wave (FP‐LAPW) method based on density functional theory has been used to compute the electro‐optical and magnetic characteristics of Mg1−xNixS (x = 0%, 6.25%, 12.5%, and 25%) alloys. The stability of the Mg1−xNixS alloys is verified by the enthalpy of formation energy. In electronic features, the band structure and density of states (DOS) demonstrate the semiconducting behavior in pristine MgS compound, while Mg1−xNixS alloys show half‐metallic ferromagnetic to metallic behavior based on the doping concentration. DOS exhibit a strong pd‐hybridization between Ni‐d and S‐p orbitals in the conduction band). For 6.25%, 12.5%, and 25% concentrations, the calculated total magnetic moment is 1.45364, 1.93086, and 0.71829 μB, respectively which is primarily owing to transition metal d states. Optical characteristics including refraction, absorption, complex dielectric function, and reflectivity are studied in the range of 0–10 eV at various concentrations. The absorption of light is noted from visible to UV spans which increase their significance for optoelectronic usages. Results of Mg1−xNixS alloys reveal their potential applications in optical and magnetic storage devices.

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Theoretical Investigation of the Electronic Structure and Magnetic Properties in Ferromagnetic Rock-Salt and Zinc Blende Structures of 3d (V)-Doped MgS

Cited by 13 publications

References 41 publications

High proficiency Ag/β-Ag₂WO₄/V₃O₄/g-C₃N₄ heterojunction photocatalyst for the actuation of C(OH)–H bond

High proficiency Ag/β-Ag₂WO₄/V₃O₄/g-C₃N₄ heterojunction photocatalyst for the actuation of C(OH)–H bond

Structural, Electronic, and Magnetic Properties of Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) Alloys Studied by First-principles Calculations

Investigation of Mg_1−xNi_xS Alloys for Spintronic and Optoelectronic Application

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Theoretical Investigation of the Electronic Structure and Magnetic Properties in Ferromagnetic Rock-Salt and Zinc Blende Structures of 3d (V)-Doped MgS

Cited by 13 publications

References 41 publications

High proficiency Ag/β-Ag2WO4/V3O4/g-C3N4 heterojunction photocatalyst for the actuation of C(OH)–H bond

High proficiency Ag/β-Ag2WO4/V3O4/g-C3N4 heterojunction photocatalyst for the actuation of C(OH)–H bond

Structural, Electronic, and Magnetic Properties of Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) Alloys Studied by First-principles Calculations

Investigation of Mg1−xNixS Alloys for Spintronic and Optoelectronic Application

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High proficiency Ag/β-Ag₂WO₄/V₃O₄/g-C₃N₄ heterojunction photocatalyst for the actuation of C(OH)–H bond

High proficiency Ag/β-Ag₂WO₄/V₃O₄/g-C₃N₄ heterojunction photocatalyst for the actuation of C(OH)–H bond

Investigation of Mg_1−xNi_xS Alloys for Spintronic and Optoelectronic Application