| 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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Drummond, Neil David
Lancaster University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (7/7 displayed)
- 2017Nature of the metallization transition in solid hydrogencitations
- 2016Quasiparticle and excitonic gaps of one-dimensional carbon chainscitations
- 2015k · p theory for two-dimensional transition metal dichalcogenide semiconductorscitations
- 2014Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculationscitations
- 2014Electron-phonon coupling and the metallization of solid helium at terapascal pressurescitations
- 2014Spin-orbit coupling, quantum dots, and qubits in monolayer transition metal dichalcogenidescitations
- 2004Coulomb finite-size effects in quasi-two-dimensional systemscitations
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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.