| 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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Moore, Elaine
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (8/8 displayed)
- 2011Formation, cationic site exchange and surface structure of mechanosynthesized EuCrO<sub>3</sub> nanocrystalline particlescitations
- 2009The Formation of Nanocrystalline SrFeO3−δ Using Mechano-Synthesis and Subsequent Sintering: Structural and Mössbauer Studiescitations
- 2008Synthesis and structural investigation of a new oxide fluoride of composition Ba2SnO2.5F3·xH2O (x≈0.5)citations
- 2008Magnetic order in perovskite-related SrFeO<sub>2</sub>F
- 2007Iron(III) as a defect in diantimony tetroxidecitations
- 2002Tin-, titanium-, and magnesium-doped alpha-Cr2O3: characterisation and rationalisation of the structurescitations
- 2002Prediction of defect structure in lithiated tin- and titanium-doped alpha-Fe2O3 using atomistic simulationcitations
- 2001Investigation of defect structures formed by doping tetravalent ions into spinel-related iron oxides using atomistic simulation calculationscitations
Places of action
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article
Investigation of defect structures formed by doping tetravalent ions into spinel-related iron oxides using atomistic simulation calculations
Abstract
Results from atomistic simulation calculations and X-ray photoelectron spectroscopy are used to define the proposed defect structures of gamma-Fe2O3 and Fe3O4 doped with tetravalent ions. These structures are of interest because of the effect of doping on the properties of the oxides. Calculations confirm that occupation by Sn4+ and Ti4+ of octahedral sites in Fe3O4 and gamma-Fe2O3 is more favourable than occupation of tetrahedral asites and indicate that the M4+ ions substitute on iron sites rather than occupy interstitial sites. For gamma-Fe2O3, XPS shows no reduction of Fe3+ occurs. Of the possible remaining balancing defects, calculations indicate that vacancies on the iron sites with six nearest-neighbour iron atoms are favoured. In the case of Fe3O4 results suggest that reduction of Fe3+ to Fe2+ is preferred and that reduction occurs on a site adjacent to M4+. This small cluster localises the disruption to the crystal structure. These results suggest that the pattern of doping by tetravalent ions in spinel-related iron oxides differs from that in the corundum-related alpha-Fe2O3.