Imperial College London

Peter Haynes

Faculty of EngineeringDepartment of Materials

Head of Department of Materials
 
 
 
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Contact

 

+44 (0)20 7594 5158p.haynes Website CV

 
 
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Assistant

 

Miss Catherine Graham +44 (0)20 7594 3330

 
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Location

 

201BRoyal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Abdulla:2015:37/375402,
author = {Abdulla, M and Refson, K and Friend, RH and Haynes, PD},
doi = {37/375402},
journal = {Journal of Physics: Condensed Matter},
pages = {375402--375402},
title = {A first-principles study of the vibrational properties of crystalline tetracene under pressure.},
url = {http://dx.doi.org/10.1088/0953-8984/27/37/375402},
volume = {27},
year = {2015}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - We present a comprehensive study of the hydrostatic pressure dependence of the vibrational properties of tetracene using periodic density-functional theory (DFT) within the local density approximation (LDA). Despite the lack of van der Waals dispersion forces in LDA we find good agreement with experiment and are able to assess the suitability of this approach for simulating conjugated organic molecular crystals. Starting from the reported x-ray structure at ambient pressure and low temperature, optimized structures at ambient pressure and under 280 MPa hydrostatic pressure were obtained and the vibrational properties calculated by the linear response method. We report the complete phonon dispersion relation for tetracene crystal and the Raman and infrared spectra at the centre of the Brillouin zone. The intermolecular modes with low frequencies exhibit high sensitivity to pressure and we report mode-specific Grüneisen parameters as well as an overall Grüneisen parameter [Formula: see text]. Our results suggest that the experimentally reported improvement of the photocurrent under pressure may be ascribed to an increase in intermolecular interactions as also the dielectric tensor.
AU - Abdulla,M
AU - Refson,K
AU - Friend,RH
AU - Haynes,PD
DO - 37/375402
EP - 375402
PY - 2015///
SN - 0953-8984
SP - 375402
TI - A first-principles study of the vibrational properties of crystalline tetracene under pressure.
T2 - Journal of Physics: Condensed Matter
UR - http://dx.doi.org/10.1088/0953-8984/27/37/375402
UR - http://hdl.handle.net/10044/1/26249
VL - 27
ER -