%0 Journal Article
%T Dynamics charge tensors and infrared spectra of the crystalline quaterthiophene polymorph phases from first-principles calculations.
%+ Laboratoire des colloïdes, verres et nanomatériaux (LCVN)
%+ Institut Laue-Langevin (ILL)
%A Hermet, Patrick
%A Bantignies, Jean-Louis
%A Sauvajol, Jean-Louis
%A Johnson, M.
%< avec comité de lecture
%Z LCVN:06-219
%@ 0379-6779
%J Synthetic Metals
%I Elsevier
%V 156
%N 7-8
%P 519-524
%8 2006-04-05
%D 2006
%R 10.1016/j.synthmet.2005.11.003
%K Polymorph phase
%K Infrared spectra
%K Charge tensor
%K DFT
%K Oligothiophene
%Z Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Journal articles
%X Infrared intramolecular vibrations and lattice modes for both the crystalline α-quaterthiophene (4T) polymorph phases are investigated by using the modern theory of polarization combined with density functional theory. For the first time, Born effective charge tensors and far- and mid-infrared responses for both the polymorph phases of 4T have been calculated. We have also proposed an assignment of the main spectral infrared signatures of the 4T polymorph phases. These assignments could be of particular interest in the far-infrared domain for the understanding of the electronic transport of these materials.
%G English
%L hal-00514939
%U https://hal.science/hal-00514939
%~ CNRS
%~ UNIV-MONTP2
%~ LCVN
%~ UNIV-MONTPELLIER
%~ UM1-UM2