DocumentCode
153192
Title
Toward precise assignment of THz spectra by DFT
Author
Kambara, Ohki
Author_Institution
Res. Inst. of Electron., Shizuoka Univ., Hamamatsu, Japan
fYear
2014
fDate
14-19 Sept. 2014
Firstpage
1
Lastpage
2
Abstract
To understand the origin of the vibrational bands observed in the terahertz region, one of the most powerful method is a comparison with the PBC implemented DFT calculation. However, theoretically and experimentally obtained peak positions are still not identical for several reasons, including anharmonic effect or initial geometries. The correction methods for this gap will be explored and discussed.
Keywords
density functional theory; terahertz spectroscopy; vibrational states; DFT calculation; PBC; THz spectra; anharmonic effect; density theory calculation; initial geometry; periodic boundary condition; terahertz region; vibrational bands; Crystals; Discrete Fourier transforms; Educational institutions; Geometry; Harmonic analysis; Optimization; Temperature measurement;
fLanguage
English
Publisher
ieee
Conference_Titel
Infrared, Millimeter, and Terahertz waves (IRMMW-THz), 2014 39th International Conference on
Conference_Location
Tucson, AZ
Type
conf
DOI
10.1109/IRMMW-THz.2014.6956310
Filename
6956310
Link To Document