| 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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Monserrat, Bartomeu
European Commission
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (16/16 displayed)
- 2023Excitonic insulator to superconductor phase transition in ultra-compressed heliumcitations
- 2023Excitonic insulator to superconductor phase transition in ultra-compressed heliumcitations
- 2023Excitonic insulator to superconductor phase transition in ultra-compressed helium.
- 2022Investigation of Singlet Fission–Halide Perovskite Interfaces
- 2022Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films
- 2022Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films.
- 2022Luminescence Enhancement Due to Symmetry Breaking in Doped Halide Perovskite Nanocrystals.citations
- 2021Impact of Orientational Glass Formation and Local Strain on Photo-Induced Halide Segregation in Hybrid Metal-Halide Perovskitescitations
- 2021Impact of Orientational Glass Formation and Local Strain on Photo-Induced Halide Segregation in Hybrid Metal-Halide Perovskitescitations
- 2021Impact of Orientational Glass Formation and Local Strain on Photo-Induced Halide Segregation in Hybrid Metal-Halide Perovskites.
- 2018Helium-Iron Compounds at Terapascal Pressures.
- 2018Direct Bandgap Behavior in Rashba-Type Metal Halide Perovskites.
- 2016Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principlescitations
- 2016Quasiparticle and excitonic gaps of one-dimensional carbon chainscitations
- 2016Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles.
- 2014Electron-phonon coupling and the metallization of solid helium at terapascal pressurescitations
Places of action
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article
Quasiparticle and excitonic gaps of one-dimensional carbon chains
Abstract
We report diffusion quantum Monte Carlo (DMC) calculations of the quasiparticle and excitonic gaps of hydrogen-terminated oligoynes and polyyne. The electronic gaps are found to be very sensitive to the atomic structure in these systems. We have therefore optimised the geometry of polyyne by directly minimising the DMC energy with respect to the lattice constant and the Peierls-induced carbon-carbon bond-length alternation. We find the bond-length alternation of polyyne to be 0.136(2) Åand the excitonic and quasiparticle gaps to be 3.30(7) and 3.4(1) eV, respectively. The DMC zone-centre longitudinal optical phonon frequency of polyyne is 2084(5) cm<sup>-1</sup>, which is consistent with Raman spectroscopic measurements for large oligoynes.