Title :
Far-infrared absorption of DAST: theoretical study
Author :
Inerbaev, T.M. ; Belosludov, R.V. ; Mizuseki, H. ; Takahashi, M. ; Saito, S. ; Kawazoe, Y.
Author_Institution :
Inst. for Mater. Res., Tohoku University, Sendai, Japan
Abstract :
The vibrational spectra and far-infrared (IR) absorption of DAST crystal have been investigated by first-principles calculations. The calculated vibrational frequencies have been overestimated and frequency interval have been divided on two-parts: the low-frequency region where lattice phonon modes are the most important and the high-frequency region with main intramolecular contribution in IR absorption intensity.
Keywords :
chemical structure; density functional theory; infrared spectra; lattice dynamics; molecular configurations; organic compounds; phonon spectra; vibrational modes; DAST crystal; IR absorption intensity; far infrared absorption; first-principle calculations; lattice phonon modes; vibrational frequencies; vibrational spectra; Crystalline materials; Electromagnetic wave absorption; Frequency conversion; Lattices; Nonlinear optics; Optical frequency conversion; Optical materials; Organic materials; Phonons; Vibrations;
Conference_Titel :
Infrared and Millimeter Waves and 13th International Conference on Terahertz Electronics, 2005. IRMMW-THz 2005. The Joint 30th International Conference on
Print_ISBN :
0-7803-9348-1
DOI :
10.1109/ICIMW.2005.1572466
