Structural, electronic, vibrational and magnetic properties of Zn2+ substituted MnCr2O4 nanoparticles

Manjunatha, K.; Angadi, V. Jagadeesha; Ribeiro, Rosane Aparecida; Longo, E.; Oliveira, Márcia Rozenfeld Gomes de; Bomio, M. R. D.; Lázaro, Sérgio Ricardo de; Matteppanavar, Shidaling; Rayaprol, Sudhindra; Babu, P. D.; Pasha, M.

doi:10.1016/j.jmmm.2020.166595

Cited by 59 publications

(14 citation statements)

References 44 publications

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“…This study utilized the hopping length to determine the distance between the magnetic ions in the tetrahedral and octahedral sites. The hopping lengths at tetrahedral and octahedral sites are calculated and given as L A = and L B = , respectively . The hopping lengths vary with increased Mg concentration, as shown in Table , and well agree with the previously reported values elsewhere …”

Section: Resultssupporting

confidence: 84%

Mg-Doped CoCr₂O₄ Nanoparticles: Implications for Magnetic Memory and Magnetocaloric Effect

Manjunatha

Chiu

et al. 2023

ACS Appl. Nano Mater.

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Using the co-precipitate method, Mg-doped CoCr2O4 nanoparticles (NPs) with a particle size ranging from 11 to 22 nm were synthesized, and their structural, surface, vibrational, and magnetic properties were examined through experimental and theoretical approaches. The inherent magnetic inhomogeneity of the NPs was found to be the cause of the observed exchange bias effect. The magnetic memory effect was studied below the spin glass-transition temperature using time- and temperature-dependent magnetization measurements, and the magnetocaloric effect was investigated across the Curie temperature. These NPs show promising potential for magnetic memory and magnetocaloric effect fields.

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Section: Resultssupporting

confidence: 84%

Mg-Doped CoCr₂O₄ Nanoparticles: Implications for Magnetic Memory and Magnetocaloric Effect

Manjunatha

Chiu

et al. 2023

ACS Appl. Nano Mater.

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“…Therefore, MnCoCrO has higher electrical conductivity, which is beneficial to realize fast charge transfer during battery cycling. 45,80 The above calculation results demonstrate that the heteroatom-doped ternary transition metal spinel (MnCoCrO) has great potential to improve the electrode reaction kinetics and cycling stability.…”

Section: Resultsmentioning

confidence: 91%

“…Two distinct bands were detected for MnCrO, and the bands at 551 and 648 cm −1 belonged to the F 2g and A 1g modes, respectively. 45 With the continuous incorporation of Co, the Raman band shifts to a lower frequency, which is caused by the structural deformation of MnCrO. Moreover, MnCoCrO and MnCoO display new peaks at 181 and 178 cm −1 , respectively, which are the direct signs of Co incorporation.…”

Section: Microstructure Characterizationmentioning

confidence: 95%

2D Co-doped MnCr₂O₄ nanosheets as efficient bifunctional cathode materials for long-life Li–O₂ batteries

Zhu¹,

Wang²,

Gao³

et al. 2023

Inorg. Chem. Front.

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“…Density functional theory (DFT) calculations using the B3LYP 22 , B1WC 23 , PBE0 24 , and WC1LYP 25 exchange-correlation functional were carried out within CRYSTAL17 code 26 to investigate the structural, electronic, and magnetic properties for the ZnFe 2 O 4 material. This method has been successfully employed for electronic, structural, photoluminescence, surface, morphology, and magnetic properties of several materials classes [27][28][29][30][31] . These exchange-correlation treatments were selected to consider the additional role of the exact Hartree-Fock exchange term in the description of correlated spins.…”

Section: Methodsmentioning

confidence: 99%

DFT Calculations for Structural, Electronic, and Magnetic Properties of ZnFe2O4 Spinel Oxide: The Role of Exchange-Correlation Functional

Rezende¹,

Oliveira

Ribeiro

et al. 2022

Mat. Res.

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In this study, quantum-mechanical calculations in the framework of the Density Functional Theory (DFT) were performed to investigate the role of exchange-correlation functional in describing structural, electronic, and magnetic properties of ZnFe 2 O 4 . Herein B3LYP, PBE0, B1WC, and WC1LYP functionals implemented in the CRYSTAL17 code were considered due to the different amounts of the exact Hartree-Fock exchange fraction. In particular, the role of HF fraction on ZnFe 2 O 4 properties was addressed for the first time. Indeed, structural, electronic, and magnetic properties indicate the dependence upon the exchange fraction, where WC1LYP with a 16% exact HF exchange exhibits the best performance compared to the other hybrid functionals. The obtained results reveal an excellent agreement for bandgap, local magnetic moment, long-range magnetic ordering, and unit-cell lattice parameters, overcoming previous theoretical studies based on local/semilocal exchange-correlation treatments. These results confirm the importance of hybrid HF/DFT with controlled HF term contribution to describe the essential features of strongly correlated materials.

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Structural, electronic, vibrational and magnetic properties of Zn2+ substituted MnCr2O4 nanoparticles

Cited by 59 publications

References 44 publications

Mg-Doped CoCr₂O₄ Nanoparticles: Implications for Magnetic Memory and Magnetocaloric Effect

Mg-Doped CoCr₂O₄ Nanoparticles: Implications for Magnetic Memory and Magnetocaloric Effect

2D Co-doped MnCr₂O₄ nanosheets as efficient bifunctional cathode materials for long-life Li–O₂ batteries

DFT Calculations for Structural, Electronic, and Magnetic Properties of ZnFe2O4 Spinel Oxide: The Role of Exchange-Correlation Functional

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Structural, electronic, vibrational and magnetic properties of Zn2+ substituted MnCr2O4 nanoparticles

Cited by 59 publications

References 44 publications

Mg-Doped CoCr2O4 Nanoparticles: Implications for Magnetic Memory and Magnetocaloric Effect

Mg-Doped CoCr2O4 Nanoparticles: Implications for Magnetic Memory and Magnetocaloric Effect

2D Co-doped MnCr2O4 nanosheets as efficient bifunctional cathode materials for long-life Li–O2 batteries

DFT Calculations for Structural, Electronic, and Magnetic Properties of ZnFe2O4 Spinel Oxide: The Role of Exchange-Correlation Functional

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Product

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About

Mg-Doped CoCr₂O₄ Nanoparticles: Implications for Magnetic Memory and Magnetocaloric Effect

Mg-Doped CoCr₂O₄ Nanoparticles: Implications for Magnetic Memory and Magnetocaloric Effect

2D Co-doped MnCr₂O₄ nanosheets as efficient bifunctional cathode materials for long-life Li–O₂ batteries