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

Volume

1

fYear

2005

fDate

19-23 Sept. 2005

Firstpage

178

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;

fLanguage

English

Publisher

ieee

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

Type

conf

DOI

10.1109/ICIMW.2005.1572466

Filename

1572466