| People | Locations | Statistics |
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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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Arras, Rémi
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (14/14 displayed)
- 2022Multiple spintronic functionalities into single zinc-ferrous ferrite thin filmscitations
- 2021Nanostructured ZnFe2O4: An Exotic Energy Materialcitations
- 2018Noble Metal Nanocluster Formation in Epitaxial Perovskite Thin Filmscitations
- 2017Evolution of magnetic properties and damping coefficient of Co 2 MnSi Heusler alloy with Mn/Si and Co/Mn atomic disordercitations
- 2017Charge transfer and magnetization of a MoS 2 monolayer at the Co(0001)/MoS 2 interface
- 2017Strain induced atomic structure at the Ir-doped LaAlO 3 /SrTiO 3 interfacecitations
- 2017Electronic structure of the Co(0001)/MoS2 interface, and its possible use for electrical spin injection in a single MoS2 layercitations
- 2016First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3−xO4(0 ≤ x ≤ 3) and their comparison with experimental datacitations
- 2016First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3−xO4(0 ≤ x ≤ 3) and their comparison with experimental datacitations
- 2016First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3−xO4(0 ≤ x ≤ 3) and their comparison with experimental datacitations
- 2015Observation of the strain induced magnetic phase segregation in manganite thin filmscitations
- 2015Observation of the strain induced magnetic phase segregation in manganite thin filmscitations
- 2015Energy-loss magnetic chiral dichroism study of epitaxial MnAs film on GaAs(001)citations
- 2010Electronic structure near an antiphase boundary in magnetitecitations
Places of action
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article
First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3−xO4(0 ≤ x ≤ 3) and their comparison with experimental data
Abstract
Transition metal spinel oxides have recently been suggested for the creation of efficient photovoltaic cells or photocatalysts. These compounds can be easily tuned by doping to adapt their electronic or magnetic properties. However, their cation distribution is very complex and band structures are still a subject of controversy. We propose a complete density functional theory investigation of MnxCo3-xO4 compounds, using different approximations in order to explain the variation of these properties as a function of composition (for 0 r x r 3) and determine the electronic structure over the whole solid solution range. A detailed study of their atomic structure, magnetic properties and electronic structure is given and compared with experimental data. The unit cell volume calculated for each composition is in agreement with the volume obtained experimentally in ceramics, while a cubic-to-tetragonal structural transition is predicted at x = 2.0. An antiferromagnetic to ferrimagnetic behavior is observed at the lowest ordering temperature depending on the composition. The band gap, deduced from our band structure calculations, strongly decreases upon doping of the end members Co3O4 and Mn3O4, but is partly restored by the tetragonal distortion. A direct band gap, close to 0.5–0.8 eV, is calculated for 0.25 r x r 2.25, justified by inter-metal transitions from Mn ions on octahedral sites.