Magnetic and electronic properties of Zn-Ni ferrites: First principle calculations, mean-field theory, high-temperature series expansions and Monte Carlo study

Salmi, S.; Masrour, R.; Jabar, A.; Grini, A. El; Azouaoui, A.; Bouslykhane, K.; Hourmatallah, A.; Benzakour, N.; Hamedoun, M.

doi:10.1016/j.chemphys.2021.111195

Cited by 8 publications

(3 citation statements)

References 31 publications

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“…the ratio between FM and AFM coupling depends on x, which demonstrates the sensitivity of exchange interactions toward small geometrical changes caused by nonmag-netic doping. [56,57] The tendency for magnetic phenomena resulting from AFM-FM competition was observed in Zn x Fe 1-x Fe 2 O 4, Zn x Cu 1-x Fe 2 O 4 , [11] Zn x Co 1-x Fe 2 O 4 [58] and in a large variety of other spinels. [59][60][61]…”

Section: Exchange Constants Of Zn 28 Se 34 Fementioning

confidence: 99%

Joint Studies of Spin Frustration Induced by Doping Small ZnSe Nanoparticles with Fe Atoms

Gutsev

Bindra

Strouse

et al. 2022

Advanced Physics Research

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As a 1.8 nm ZnSe nanocrystal is progressively doped with 1%, 5%, and 10% Fe, it shows a progressive change in its magnetic properties from a superparamagnetic FM‐dominated exchange type to an onset of AFM exchange with evidence of spin frustration. Magnetization measurements allow to obtain exchange coupling constants that are compared to the results of a Broken‐Symmetry Density Functional Theory (BS‐DFT) model of a doped (ZnSe)34 cluster. DFT shows a capability to reproduce the experimental pattern of the increasing influence of AFM exchange as doping concentration increases. The material phase segregates at the edges where strained rhombic surface sites are the preferred doping sites of iron. Large concentrations of iron leads to the formation of Fe clusters and complex exchange patterns that result in spin frustration in some iron trimers but none in the others. The spin frustration of these complex systems by assuming mirror symmetry of the sites when fitting by using BS‐DFT formalism is classified and analyzed. While some individual J constants obtained have significant errors, the averaged exchange constants are generally in good agreement with our experimental data.

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Section: Exchange Constants Of Zn 28 Se 34 Fementioning

confidence: 99%

Joint Studies of Spin Frustration Induced by Doping Small ZnSe Nanoparticles with Fe Atoms

Gutsev

Bindra

Strouse

et al. 2022

Advanced Physics Research

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“…Furthermore, many other studies on different spinel compounds have been carried out in extensive research using Monte Carlo simulations, first‐principles calculations, mean‐field, and series expansions to calculate magnetic properties as well as the nearest neighbor exchange interaction between atoms. [ 11–16 ]…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, many other studies on different spinel compounds have been carried out in extensive research using Monte Carlo simulations, first-principles calculations, mean-field, and series expansions to calculate magnetic properties as well as the nearest neighbor exchange interaction between atoms. [11][12][13][14][15][16] In this study, we will investigate undoped magnetic semiconductors MgEu 2 X 4 that have a periodic arrangement of magnetic elements on their own. Also, the europium chalcogenide spinels appeared as very exotic materials which motivated us for further investigations.…”

Section: Introductionmentioning

confidence: 99%

Structural, Elastic, Electronic, Magnetic, and Thermoelectric Characteristics of MgEu₂X₄ (X = S, Se) Spinel Compounds: Ab‐Initio Calculations

Mousa

Azar

Essaoud

et al. 2022

Physica Status Solidi (b)

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The structural, elastic, electronic, magnetic, and thermoelectric properties of MgEu2X4 (X = S and Se) spinel compounds are investigated computationally. Calculations are performed using the full‐potential linearized augmented plane wave (FP‐LAPW) method within the Perdew, Burke, and Ernzerhof generalized gradient approximation (PBE‐GGA), GGA + U, and modified Becke–Johnson (mBJ‐GGA) approximations. The band structure and density of states results from the three exchange‐correlation approximation methods (mBJ, GGA + U, and PBE) show that these spinel compounds are fully spin‐polarized. Also, they possess a half‐metallic character in the spin‐down channel with a direct bandgap (Γ–Γ) of about 3.44, 2.712, and 2.472 eV for MgEu2S4 and 2.89, 2.285, and 2.017 eV for MgEu2Se4, respectively. The formation of both compounds is energetically favorable based on the results of the total energy and cohesive energy calculations. Furthermore, the two compounds are chemically and mechanically stable, as concluded from cohesive energy and elastic calculations. The elastic calculations reveal that both spinel compounds are ductile materials. The ionic bonds are predominant. The quasi‐harmonic model has also been used to investigate the influences of temperature and pressure on thermal characteristics. The thermoelectric behavior is studied using the BoltzTraP code. Both systems show good thermoelectric properties for the spin‐down channel.

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Crystal and External Magnetic Fields induced Compensation Temperatures in a Decorated Mixed Spin Ferrimagnet

Mansour

Mohamad

2023

J Low Temp Phys

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Magnetic and electronic properties of Zn-Ni ferrites: First principle calculations, mean-field theory, high-temperature series expansions and Monte Carlo study

Cited by 8 publications

References 31 publications

Joint Studies of Spin Frustration Induced by Doping Small ZnSe Nanoparticles with Fe Atoms

Joint Studies of Spin Frustration Induced by Doping Small ZnSe Nanoparticles with Fe Atoms

Structural, Elastic, Electronic, Magnetic, and Thermoelectric Characteristics of MgEu₂X₄ (X = S, Se) Spinel Compounds: Ab‐Initio Calculations

Crystal and External Magnetic Fields induced Compensation Temperatures in a Decorated Mixed Spin Ferrimagnet

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Magnetic and electronic properties of Zn-Ni ferrites: First principle calculations, mean-field theory, high-temperature series expansions and Monte Carlo study

Cited by 8 publications

References 31 publications

Joint Studies of Spin Frustration Induced by Doping Small ZnSe Nanoparticles with Fe Atoms

Joint Studies of Spin Frustration Induced by Doping Small ZnSe Nanoparticles with Fe Atoms

Structural, Elastic, Electronic, Magnetic, and Thermoelectric Characteristics of MgEu2X4 (X = S, Se) Spinel Compounds: Ab‐Initio Calculations

Crystal and External Magnetic Fields induced Compensation Temperatures in a Decorated Mixed Spin Ferrimagnet

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Structural, Elastic, Electronic, Magnetic, and Thermoelectric Characteristics of MgEu₂X₄ (X = S, Se) Spinel Compounds: Ab‐Initio Calculations