Influence of oxygen vacancies on the ferromagnetism in Co-doped ZnO: An ab-initio study

Galíndez, E. F.; Mendoza-Estrada, Víctor; González-García, Álvaro; López‐Pérez, William; González‐Hernández, Rafael; Dussán, A.

doi:10.1016/j.ssc.2021.114570

Cited by 3 publications

(2 citation statements)

References 30 publications

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“…12 Cu impurities induce a local magnetic moment of 1 μ B , which, according to the calculations, the primary source of magnetism in Cu-doped ZnO is found to be the 3d orbital electrons of the dopants. Galindez et al 13 investigated the cobalt-doped ZnO with and without oxygen vacancies; they found that, for the system without vacancies, an antiferromagnetic (AFM) configuration is the most stable, while, in the presence of oxygen vacancies, the FM behavior is favored. Their results demonstrate that Co 3d orbitals mainly generated magnetic behavior.…”

Section: ■ Introductionmentioning

confidence: 99%

An Atomic-Scale Justification for the Weak Ferromagnetism Observed in Nanostructured Zn_0.96–xCo_xMn_0.04O Powders

Sharma,

Ponce-Pérez,

Moreno-Armenta

et al. 2024

J. Phys. Chem. C

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For this study, cobalt-doped Zn 0.96 Mn 0.04 O (Zn 0.96−x Co x Mn 0.04 O) nanoparticles were prepared using a sol−gel route by varying the Co doping (with x = 0.02, 0.04, and 0.06). The prepared samples were characterized in terms of their structural and magnetic properties. X-ray diffraction (XRD) revealed a nanocrystalline nature with a hexagonal wurtzite structure with P6 3 mc crystal symmetry. The Rietveld refinement method was employed to determine the lattice constant, and it was found that the lattice volume decreased slightly with Co doping due to the replacement of Zn by Co with nearly the same ionic radius. Scanning electron microscopy (SEM) and energy-dispersive spectroscopy (EDS) were performed to analyze the morphology and elemental analysis of the studied samples. Room-temperature magnetic measurements indicated weak ferromagnetic behavior in all samples. Density functional theory (DFT) calculations show that Mn atoms prefer an in-plane configuration, while Co adopts an out-of-plane arrangement. Mn atoms acquire an antiferromagnetic configuration, while Co is ferromagnetic and sits near Mn atoms. Therefore, the weak ferromagnetism at room temperature could be attributed to larger FM zones induced by the proximity of Mn and Co. The density of states shows that, for all cases, the codoped ZnO remains a semiconductor material, proving its usefulness as a diluted magnetic semiconductor for spintronics devices operating at room temperature.

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Section: ■ Introductionmentioning

confidence: 99%

An Atomic-Scale Justification for the Weak Ferromagnetism Observed in Nanostructured Zn_0.96–xCo_xMn_0.04O Powders

Sharma,

Ponce-Pérez,

Moreno-Armenta

et al. 2024

J. Phys. Chem. C

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“…When considering available configuration, H O development is favored over interstitial. Standard DFT methods are often used to figure out the features of a material [24][25][26]. Then, using pseudopotential on 3d core electrons, this molecule is looked at theoretically.…”

Section: Introductionmentioning

confidence: 99%

A first principle +U correction to the investigation of intrinsic vacancy and zinc vacancy-cluster induced magnetism in w-ZnO

Ahmed,

Senthilkumar

2023

Phys. Scr.

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Pure ZnO shows the probable origin of the magnetic nature. Microscopic correlation to point defect VO and the cluster VZn is obtained by first-principle calculation and +U interaction energy of the p-d orbital subjected to improve band and DOS. Hydrogen contribution to the magnetic moment (MM) due to the coupling of vacancy and 1 s electron correlates with the experimental outcomes. Intrinsic vacancy modulates Fermi surface electron density, leading to the stoner criterion. A higher-order magnetic moment is associated with the cluster vacancy, and the change in the MM has accounted for the +U adjustment to the relevant orbital impact. Nonlinear relations are due to cluster vacancy complexes VZn-x/Oi-x (x = H, 2H), and the FM and AFM exchange has been analyzed. The material encloses large grains; hence, it is advantageous for VZn to develop near the grain edge, and in O-rich environments, chemisorbed O2 is formed near the grain surface.

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Enhanced UV emission and photocatalytic activity due to morphology evolution of ZnO thin films

Zang,

Chen,

et al. 2023

Current Applied Physics

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Influence of oxygen vacancies on the ferromagnetism in Co-doped ZnO: An ab-initio study

Cited by 3 publications

References 30 publications

An Atomic-Scale Justification for the Weak Ferromagnetism Observed in Nanostructured Zn_0.96–xCo_xMn_0.04O Powders

An Atomic-Scale Justification for the Weak Ferromagnetism Observed in Nanostructured Zn_0.96–xCo_xMn_0.04O Powders

A first principle +U correction to the investigation of intrinsic vacancy and zinc vacancy-cluster induced magnetism in w-ZnO

Enhanced UV emission and photocatalytic activity due to morphology evolution of ZnO thin films

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Influence of oxygen vacancies on the ferromagnetism in Co-doped ZnO: An ab-initio study

Cited by 3 publications

References 30 publications

An Atomic-Scale Justification for the Weak Ferromagnetism Observed in Nanostructured Zn0.96–xCoxMn0.04O Powders

An Atomic-Scale Justification for the Weak Ferromagnetism Observed in Nanostructured Zn0.96–xCoxMn0.04O Powders

A first principle +U correction to the investigation of intrinsic vacancy and zinc vacancy-cluster induced magnetism in w-ZnO

Enhanced UV emission and photocatalytic activity due to morphology evolution of ZnO thin films

Contact Info

Product

Resources

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An Atomic-Scale Justification for the Weak Ferromagnetism Observed in Nanostructured Zn_0.96–xCo_xMn_0.04O Powders

An Atomic-Scale Justification for the Weak Ferromagnetism Observed in Nanostructured Zn_0.96–xCo_xMn_0.04O Powders