Title :
Toward precise assignment of THz spectra by DFT
Author_Institution :
Res. Inst. of Electron., Shizuoka Univ., Hamamatsu, Japan
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;
Conference_Titel :
Infrared, Millimeter, and Terahertz waves (IRMMW-THz), 2014 39th International Conference on
Conference_Location :
Tucson, AZ
DOI :
10.1109/IRMMW-THz.2014.6956310
