Ab initio study of electron-phonon coupling in rubrene
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia)
Boskovic, Desanka (Institut Català de Nanociència i Nanotecnologia)
Panhans, Michel (Technische Universität Dresden)
Ortmann, Frank (Technische Universität Dresden)

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

DOI: 10.1103/PhysRevB.96.035202

Post-print 11 p, 9.8 MB

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles