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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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Maschio, Lorenzo
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (8/8 displayed)
- 2024A computational study of the negative LiIn modified anode and its interaction with β-Li3PS4 solid-electrolyte for battery applicationscitations
- 2023Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi<sub />1+xSn<sub /> (0 ≤ x ≤ 0.12) half Heusler compoundscitations
- 2020Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloyscitations
- 2019Evolutionary Algorithm-Based Crystal Structure Prediction for Copper (I) Fluoridecitations
- 2018Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theorycitations
- 2017Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Studycitations
- 2017One step toward a new generation of C-MOS compatible oxide PN junctionscitations
- 2007Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystalcitations
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article
Evolutionary Algorithm-Based Crystal Structure Prediction for Copper (I) Fluoride
Abstract
Despite numerous experimental studies since 1824, the binary copper(I) fluoride remains unknown. A crystal structure prediction has been carried out for CuF using the USPEX evolutionary algorithm and a dispersion‐corrected hybrid density functional method. In total about 5000 hypothetical structures were investigated. The energetics of the predicted structures were also counter‐checked with local second‐order Møller–Plesset perturbation theory. Herein 39 new hypothetical copper(I) fluoride structures are reported that are lower in energy compared to the previously predicted cinnabar‐type structure. Cuprophilic Cu−Cu interactions are present in all the low‐energy structures, leading to ordered Cu substructures such as helical or zig‐zag‐type Cu−Cu motifs. The lowest‐energy structure adopts a trigonal crystal structure with space group P3121. From an electronic point of view, the predicted CuF modification is a semiconductor with an indirect band gap of 2.3 eV.