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Naji, M. |
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Motta, Antonella |
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Aletan, Dirar |
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Mohamed, Tarek |
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Ertürk, Emre |
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Taccardi, Nicola |
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Kononenko, Denys |
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Petrov, R. H. | Madrid |
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Alshaaer, Mazen | Brussels |
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Bih, L. |
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Casati, R. |
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Muller, Hermance |
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Kočí, Jan | Prague |
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Šuljagić, Marija |
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Kalteremidou, Kalliopi-Artemi | Brussels |
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Azam, Siraj |
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Ospanova, Alyiya |
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Blanpain, Bart |
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Ali, M. A. |
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Popa, V. |
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Rančić, M. |
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Ollier, Nadège |
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Azevedo, Nuno Monteiro |
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Landes, Michael |
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Rignanese, Gian-Marco |
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Barwani, Muataz Al
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Publications (5/5 displayed)
- 2023Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition MnxFe3-yO4 (y = ⅔ x)citations
- 2018Atomistic and ab initio DFT modelling of the defect structures in Al3+/Cr3+-doped and co-doped Y3Fe5O12 citations
- 2012Atomistic simulation and ab initio study of the defect structure of spinel-related Li 0.5-0.5xMg xFe 2.5-0.5xO 4 citations
- 2012Unusual surface and edge morphologies, sp2 to sp3 hybridized transformation and electronic damage after Ar+ ion irradiation of few-layer graphene surfacescitations
- 2011Self-assembly of CuSO 4 nanoparticles and bending multi-wall carbon nanotubes on few-layer graphene surfacescitations
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article
Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition MnxFe3-yO4 (y = ⅔ x)
Abstract
<p>The defect structure, hyperfine and magnetic properties of Mn<sup>2+</sup>-doped Fe<sub>3</sub>O<sub>4</sub> of the composition Mn<sub>x</sub>Fe<sub>3-</sub><sub>y</sub>O<sub>4</sub>(y=⅔x) are modeled using atomistic and DFT calculations. The atomistic simulations show the substitution of the Mn<sup>2+</sup> ions for Fe<sup>3+</sup> ones at the tetrahedral sites to be energetically favorable than their substitution at the octahedral sites. These Mn<sup>2+</sup> impurities are charge-balanced by the occupation of either Mn<sup>2+</sup> or Fe <sup>3+</sup> ions of interstitial tetrahedral sites. The method of GGA with on-site Coulomb interaction approximation for the exchange-correlation potential is used to calculate the electronic structure, hyperfine and magnetic moments of the structurally most preferred models. The results obtained show the model in which all the Mn<sup>2+</sup> ions substitute for tetrahedral Fe <sup>3+</sup> ions with Fe<sup>3+</sup> ions expelled to interstitial tetrahedral sites to be consistent with the observed experimental trends of the hyperfine and magnetic properties.</p>