Home > Articles > Published articles > Ab initio study of electron-phonon coupling in rubrene |
Date: | 2017 |
Abstract: | 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. |
Grants: | Agència de Gestió d'Ajuts Universitaris i de Recerca 2014/SGR-301 Ministerio de Economía y Competitividad FIS2015-64886-C5-3-P Ministerio de Economía y Competitividad SEV-2013-0295 European Commission 676598 |
Rights: | Tots els drets reservats. |
Language: | Anglès |
Document: | Article ; recerca ; Versió acceptada per publicar |
Published in: | Physical review B, Vol. 96, Núm. 3 (July 2017) , art. 035202, ISSN 2469-9969 |
Post-print 11 p, 9.8 MB |