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Ab initio study of electron-phonon coupling in rubrene

Reference

Pablo Ordejón, Desanka Boskovic, Michel Panhans, Frank Ortmann, "Ab initio study of electron-phonon coupling in rubrene" , In Phys. Rev. B, vol. 96, pp. 035202, Jul 2017. [doi]

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.

Bibtex

@article{PhysRevB.96.035202,
title = {Ab initio study of electron-phonon coupling in rubrene},
author = {Ordej\'on, Pablo and Boskovic, Desanka and Panhans, Michel and Ortmann, Frank},
journal = {Phys. Rev. B},
volume = {96},
issue = {3},
pages = {035202},
numpages = {9},
year = {2017},
month = {Jul},
OPTpublisher = {American Physical Society},
doi = {10.1103/PhysRevB.96.035202},
url = {https://link.aps.org/doi/10.1103/PhysRevB.96.035202},
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.}
}

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