Ab initio study of electron-phonon coupling in rubrene
The use of ab initio methods for accurate simulations of electronic, phononic, and electron-phonon properties of molecular materials such as organic crystals is a challenge that is often tackled stepwise based on molecular properties calculated in gas phase and perturbatively treated parameters rele...
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| Veröffentlicht in: | Physical review. B 2017-07, Vol.96 (3), Article 035202 |
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| container_title | Physical review. B |
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| creator | Ordejón, P. Boskovic, D. Panhans, M. Ortmann, F. |
| description | The use of ab initio methods for accurate simulations of electronic, phononic, and electron-phonon properties of molecular materials such as organic crystals is a challenge that is often tackled stepwise based on molecular properties calculated in gas phase and perturbatively treated parameters relevant for solid phases. In contrast, in this work we report a full first-principles description of such properties for the prototypical rubrene crystals. More specifically, we determine a Holstein-Peierls–type Hamiltonian for rubrene, including local and nonlocal electron-phonon couplings. Thereby, a recipe for circumventing the issue of numerical inaccuracies with low-frequency phonons is presented. In addition, we study the phenyl group motion with a molecular dynamics approach. |
| doi_str_mv | 10.1103/PhysRevB.96.035202 |
| format | Article |
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| ispartof | Physical review. B, 2017-07, Vol.96 (3), Article 035202 |
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| language | eng |
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| source | American Physical Society Journals |
| subjects | Computer simulation Coupling (molecular) Couplings Crystals Electrons First principles Group dynamics Molecular dynamics Molecular properties Organic crystals Phonons Solid phases |
| title | Ab initio study of electron-phonon coupling in rubrene |
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