4 August 2009 Study on terahertz generation from LiNbO3 crystal with density function theory
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Terahertz(THz) wave, which lies between infrared and microwave in electromagnetic spectrum, belongs to far-infrared band. THz-wave covers the frequency range from 0.1THz to 10THz. The physical mechanism of terahertz generation was discussed in this paper. It provided theoretical foundation for designing terahertz-generator of LiNbO3 crystal and optimizing output property of terahertz through the analysis of internal mechanism. The polariton dispersion characteristic was mainly reflected by its dispersion curve. Density functional theory (DFT) was used to calculate Raman spectrum and dispersion curve for LiNbO3 in this paper. The polariton dispersion curve of LiNbO3 indicated that the frequencies between 0THz and 7.5THz (the wave numbers were 0cm-1 250cm-1) were generated from LiNbO3 crystal when the scattering angle were about 0 - 5 degree. This predicted theoretically that terahertz was generated from LiNbO3. It was very obvious that the Raman vibration modes of crystal model were more than molecular structure. Intermolecular vibrations were depicted by molecular structure and parts of vibration modes were simulated. But whole vibration-rotation of unit cell was depicted by crystal model and all atoms were concerned with vibration. It was more accurate that the prediction about generated THz-wave and the range of THz-wave by crystal model than by molecular structure based on the analysis of polariton dispersion curves because crystal model was close to the experimental sample.
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Xianbin Zhang, Xianbin Zhang, Liping Zhang, Liping Zhang, Bing Cao, Bing Cao, Yong Li, Yong Li, Xinpeng Zhang, Xinpeng Zhang, Wei Shi, Wei Shi, } "Study on terahertz generation from LiNbO3 crystal with density function theory", Proc. SPIE 7385, International Symposium on Photoelectronic Detection and Imaging 2009: Terahertz and High Energy Radiation Detection Technologies and Applications, 73851M (4 August 2009); doi: 10.1117/12.836614; https://doi.org/10.1117/12.836614


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