| 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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Hermet, Patrick
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (12/12 displayed)
- 2023Insights into the need for ab-initio calculations to accurately predict the optical properties of metallic carbon nanotubes based on experimental confrontation
- 2023Interplay between H-bonding proton dynamics and Fe valence fluctuations in Fe 3 ( P O 4 ) 2 ( OH ) 2 at high pressure
- 2022Compressibility, Phase Transition, and Argon Insertion in the Siliceous Zeolite Mobil-Twelve at High Pressurecitations
- 2020Influence of Nanostructuration on the Vibrational, Electronic and Optical Properties of CrSi 2 Thin Filmscitations
- 2020Influence of Nanostructuration on the Vibrational, Electronic and Optical Properties of CrSi<sub>2</sub> Thin Filmscitations
- 2019High-pressure, high temperature insertion of bismuth in the siliceous zeolite silicalite-1citations
- 2017Supramolecular organization of a H-bonded perylene bisimide organogelator determined by transmission electron microscopy, grazing incidence X-ray diffraction and polarized infra-red spectroscopycitations
- 2017Supramolecular organization of a H-bonded perylene bisimide organogelator determined by transmission electron microscopy, grazing incidence X-ray diffraction and polarized infra-red spectroscopycitations
- 2017Experimental and first-principles calculation study of the pressure-induced transitions to a metastable phase in GaPO4 and in the solid solution AlPO4-GaPO4citations
- 2017Experimental and first-principles calculation study of the pressure-induced transitions to a metastable phase in GaPO4 and in the solid solution AlPO4-GaPO4citations
- 2014Linear electro-optic effect in multiferroic BiFeO3 thin filmscitations
- 2014First-principles characterization of the P21ab ferroelectric phase of Aurivillius Bi2WO6citations
Places of action
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article
Experimental and first-principles calculation study of the pressure-induced transitions to a metastable phase in GaPO4 and in the solid solution AlPO4-GaPO4
Abstract
alpha-Quartz-type gallium phosphate and representative compositions in the AlPO4-GaPO4 solid solution were studied by x-ray powder diffraction and absorption spectroscopy, Raman scattering, and by first-principles calculations up to pressures of close to 30 GPa. A phase transition to a metastable orthorhombic high-pressure phase along with some of the stable orthorhombic Cmcm CrVO4-type material is found to occur beginning at 9 GPa at 320 degrees C in GaPO4. In the case of the AlPO4-GaPO4 solid solution at room temperature, only the metastable orthorhombic phase was obtained above 10 GPa. The possible crystal structures of the high-pressure forms of GaPO4 were predicted from first-principles calculations and the evolutionary algorithm USPEX. A predicted orthorhombic structure with a Pmn2(1) space group with the gallium in sixfold and phosphorus in fourfold coordination was found to be in the best agreement with the combined experimental data from x-ray diffraction and absorption and Raman spectroscopy. This method is found to very powerful to better understand competition between different phase transition pathways at high pressure.