Studies on the stimulated Raman scattering active mode of the Ca3(BO3)2 crystal

Abstract

Abstract: Ca3(BO3)2 crystal is a new stimulated Raman scattering (SRS) crystal applied in the UV region. However, its SRS-active mode has not been deeply studied. In this paper, the Raman spectrum of the crystal was studied by the density functional theory (DFT) calculation. All of the Raman-active modes were assigned, and the SRS-active mode was confirmed to be attributed to the fully symmetric vibration of the BO33–group. The SRS-active modes of the CaCO3 and Ca(NO3)2 crystals also arise from the fully symmetric vibrations of planar triangular groups (CO32– and NO3–), but their intensities are much higher than that of Ca3(BO3)2. Electron density analyses showed that the intensities of the SRS-active modes of the Ca3(BO3)2, CaCO3 and Ca(NO3)2 crystals are positively correlated with the electronic conjugation effects of the BO33–, CO32–, and NO3– groups. The DFT calculation showed that the isotopic effect of boron is negligible on the line-width of the Ca3(BO3)2 SRS-active mode. When the pump laser propagates along the crystallographic aH or cH axes, the crystal Raman scattering cross sections are close.

Key words: materials；Raman spectrum, stimulated Raman scattering crystal, electronic structure, density functional theory calculation

YAO Yanan1,2,ZHANG Shujie1,2,GU Guixin1,WAN Songming1,3. Studies on the stimulated Raman scattering active mode of the Ca3(BO3)2 crystal[J]. Chinese Journal of Quantum Electronics.

References

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