693.932 PEOPLE
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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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| 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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Tenailleau, Christophe
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (46/46 displayed)
- 2023Tuning electrical conductivity in AlN-based ceramics by incorporating graphenecitations
- 2023Comparative Study of Techniques and Methods Used to Characterize Intergranular Corrosion in AA2024 Aluminum Alloycitations
- 2022Perovskite CsPbI<sub>2</sub>Br Thin Films Prepared under Nitrogen Flow and Black Phase Stabilization in the Presence of a Two‐Dimensional Inorganic Halide Material and Indiumcitations
- 2022Powder bed selective laser process (sintering/melting) applied to tailored calcium phosphate-based powderscitations
- 2022Perovskite CsPbI 2 Br Thin Films Prepared under Nitrogen Flow and Black Phase Stabilization in the Presence of a Two‐Dimensional Inorganic Halide Material and Indiumcitations
- 2022Poly( d,l -lactide)-Grafted Bioactive Glass Nanoparticles: From Nanobricks to Freeze-Cast Scaffolds for Bone Substitutioncitations
- 2022Innovative ceramic-matrix composite substrates with tunable electrical conductivity for high-power applicationscitations
- 2022Post-infiltration to improve the density of binder jetting ceramic partscitations
- 2021Unraveling All‐Inorganic CsPbI 3 and CsPbI 2 Br Perovskite Thin Films Formation – Black Phase Stabilization by Cs 2 PbCl 2 I 2 Addition and Flash‐Annealingcitations
- 2020Preparation and study of CuBi2O4 thin films by RF magnetron sputteringcitations
- 2020Spheroidal graphite coalescence during thermal cycling in the ferritic domain of a high-silicon cast iron studied by optical microscopy and X-ray computed tomographycitations
- 2020Coarsening and dendritic instability of spheroidal graphite in high silicon cast iron under thermal cycling in the ferritic domaincitations
- 2020Reevaluation of metal interconnectivity in a partially molten silicate matrix using 3D microtomographycitations
- 2019Electrically conductive AlN by incorporation of graphene nanoplatelets
- 2019Cell refinement of CsPbBr3 perovskite nanoparticles and thin filmscitations
- 2018Microstructure and electrical properties of (Ba0.6Sr0.4)0.85Bi0.1TiO3 ceramics prepared by single-step, liquid-phase, solid-state reactive sinteringcitations
- 2018Microstructure and electrical properties of (Ba0.6Sr0.4)0.85Bi0.1TiO3 ceramics prepared by single-step, liquid-phase, solid-state reactive sinteringcitations
- 2018Influence of Y2O3 on the structure of Y2O3-doped BaTiO3 powder and ceramics
- 2017Freeze-casting for PLGA/carbonated apatite composite scaffolds: structure and propertiescitations
- 2017Heterojunction p-Cu2O/ZnO-n solar cell fabricated by spark plasma sinteringcitations
- 2016Internal barrier layer capacitor, nearest neighbor hopping, and variable range hopping conduction in Ba1−x Sr x TiO3−δ nanoceramicscitations
- 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
- 2016Microstructural and optical properties of spinel oxide MxCo2−xMnO4 (M=Ni, Zn or Cu; 0<x<1) thin films prepared by inorganic polycondensation and dip-coating methodscitations
- 2016Microstructural and optical properties of spinel oxide MxCo2 − xMnO4 (M = Ni, Zn or Cu; 0 < x < 1) thin films prepared by inorganic polycondensation and dip-coating methodscitations
- 2016Colossal permittivity and low losses in Ba1–xSrxTiO3–δ reduced nanoceramicscitations
- 2016Elaboration and characterization of barium titanate powders obtained by the mechanical activation of barium nitrate and titanate oxide, and electrical properties of the ceramics sintered by SPS
- 2015Quasi-intrinsic colossal permittivity in Nb and In co-doped rutile TiO2 nanoceramics synthesized through a oxalate chemical-solution route combined with spark plasma sinteringcitations
- 2015Room temperature inorganic polycondensation of oxide (Cu2O and ZnO) nanoparticles and thin films preparation by the dip-coating techniquecitations
- 2014Microstructure of single-phase cobalt and manganese oxide spinel Mn3−xCoxO4 ceramicscitations
- 2013Interfacial Chemistry in Al/CuO Reactive Nanomaterial and Its Role in Exothermic Reaction.citations
- 2013Complex diffusion behavior of oxygen in nanocrystalline BaTiO3 ceramicscitations
- 2013Influence of Oxygen Substoichiometry on the Dielectric Properties of BaTiO3-δNanoceramics Obtained by Spark Plasma Sintering.citations
- 2013Origin of colossal permittivity in BaTiO3 via broadband dielectric spectroscopycitations
- 2012Differential thermal analysis assessment of beta phase precipitation in Al-6.5Si-1Fe alloycitations
- 2012Recent progress in the shaping and sintering of barium titanate nanoparticles. Application to high permittivity capacitors.
- 2011Microstructure of Ba1−xLaxTiO3−δ ceramics sintered by spark plasma sinteringcitations
- 2011Structural characterization of dense reduced BaTiO3 and Ba0.95La0.05TiO3 nanoceramics showing colossal dielectric valuescitations
- 2010Structural variations and cation distributions in Mn3xCoxO4 (0 x 3) dense ceramics using neutron diffraction datacitations
- 2009Integrating Al with NiO nano honeycomb to realize an energetic material on silicon substratecitations
- 2008Nanostructured materials with highly dispersed Au–Ce0.5Zr0.5O2 nanodomains: A route to temperature stable Au catalysts?
- 2008Synthesis of NiO nanowalls by thermal treatment of Ni film deposited onto a stainless steel substratecitations
- 2008Colossal Permittivity in Ultrafine Grain Size BaTiO3–x and Ba0.95La0.05TiO3–x Materialscitations
- 2008Modular construction of oxide structures-compositional control of transition metal coordination environmentscitations
- 2005Thermal expansion of troilite and pyrrhotite determined by in situ cooling (873 to 373 K) neutron powder diffraction measurementscitations
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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.