| 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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Zhang, Siyuan
Engineering and Physical Sciences Research Council
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (25/25 displayed)
- 2024Ostwald Ripening of Ag<sub>2</sub>Te Precipitates in Thermoelectric PbTe: Effects of Crystallography, Dislocations, and Interatomic Bondingcitations
- 2024The effect of Laves phases and nano-precipitates on the electrochemical corrosion resistance of Mg-Al-Ca alloys under alkaline conditionscitations
- 2024How solute atoms control aqueous corrosion of Al-alloyscitations
- 2024Operando Insights on the Degradation Mechanisms of Rhenium‐Doped and Undoped Molybdenum Disulfide Nanocatalysts During Hydrogen Evolution Reaction and Open‐Circuit Conditionscitations
- 2024Ostwald Ripening of Ag2Te precipitates in thermoelectric PbTe: effects of crystallography, dislocations, and interatomic bondingcitations
- 2023Grain Boundary Phases in NbFeSb Half‐Heusler Alloys: A New Avenue to Tune Transport Properties of Thermoelectric Materialscitations
- 2023Laves phases in Mg-Al-Ca alloys and their effect on mechanical properties
- 2023Tailoring the Plasticity of Topologically Close‐packed Phases via the Crystals’ Fundamental Building Blockscitations
- 2023Medium‐ and High‐Entropy Spinel Ferrite Nanoparticles via Low‐Temperature Synthesis for the Oxygen Evolution Reactioncitations
- 2023Sodium tantalates: monitoring crystallization via in situ total X-ray scatteringcitations
- 2023Fabrication and extreme micromechanics of additive metal microarchitecturescitations
- 2023Constructing phase diagrams for defects by correlated atomic-scale characterizationcitations
- 2023Tailoring the Plasticity of Topologically Close‐Packed Phases via the Crystals’ Fundamental Building Blockscitations
- 2023Operando Insights on the Degradation Mechanisms of Rhenium-doped and Undoped Molybdenum Disulfide Nanocatalysts for Electrolyzer Applications
- 2023Enhancing the Thermoelectric Properties via Modulation of Defects in <i>P</i>‐Type MNiSn‐Based (M = Hf, Zr, Ti) Half‐Heusler Materialscitations
- 2022Exploring stability of a nanoscale complex solid solution thin film by in situ heating transmission electron microscopycitations
- 2022Perovskite-organic tandem solar cells with indium oxide interconnectcitations
- 2022Elemental (im-)miscibility determines phase formation of multinary nanoparticles co-sputtered in ionic liquidscitations
- 2021Ruddlesden-Popper-Phase Hybrid Halide Perovskite/Small-Molecule Organic Blend Memory Transistorscitations
- 2021Monitoring the Structure Evolution of Titanium Oxide Photocatalysts: From the Molecular Form via the Amorphous State to the Crystalline Phasecitations
- 2020Structural Evolution of Ni-Based Co-Catalysts on [Ca2Nb3O10](-) Nanosheets during Heating and Their Photocatalytic Propertiescitations
- 2020High-throughput characterization of Ag–V–O nanostructured thin-film materials libraries for photoelectrochemical solar water splittingcitations
- 2019Ti and its alloys as examples of cryogenic focused ion beam milling of environmentally-sensitive materialscitations
- 2019Photocurrent recombination through surface segregation in Al-Cr-Fe-O photocathodescitations
- 2015Piezoelectric coefficients and spontaneous polarization of ScAlNcitations
Places of action
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article
Piezoelectric coefficients and spontaneous polarization of ScAlN
Abstract
We present a computational study of spontaneous polarization and piezoelectricity in ScxAl1?xN alloys in the compositional range from x = 0 to x = 0.5, obtained in the context of density functional theory and the Berry-phase theory of electric polarization using large periodic supercells. We report composition-dependent values of piezoelectric coefficients eij , piezoelectric moduli dij and elastic constants Cij . The theoretical findings are complemented with experimental measurement of e33 for a series of sputtered ScAlN films carried out with a piezoelectric resonator. The rapid increase with Sc content of the piezoelectric response reported in previous studies is confirmed for the available data. A detailed description of the full methodology required to calculate the piezoelectric properties of ScAlN, with application to other complex alloys, is presented. In particular, we find that the large amount of internal strain present in ScAlN and its intricate relation with electric polarization make configurational sampling and the use of large supercells at different compositions necessary in order to accurately derive the piezoelectric response of the material.