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20 mJ, 1 ps Yb:YAG Thin-disk Regenerative Amplifier
Published on: July 12, 2017
Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate
Linping Li1, Zhihua Yang2, Bing-Hua Lei2
1School of Physics Science and Technology, Xinjiang University, Urumqi 830046, China. zhj@xju.edu.cn and Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, China. zhyang@ms.xjb.ac.cn.
Abstract:
As potential candidates for deep-UV nonlinear optical (NLO) crystals, borosilicates and borogermanates, which contain NLO-active groups such as B-O, Si-O and Ge-O, have fascinated many scientists. The crystal structures, electronic structures and optical properties of seven borates in different B/R (R = Si, Ge) ratios have been studied using DFT methods. Through the SHG-density, we find that besides the recognized contribution of the π-conjugation configuration of BO3 to second harmonic generation (SHG), the tetrahedra have a non-negligible influence. This is because the non-bonding p orbitals of the bridging oxygen in the tetrahedra are observably closer to the Fermi level than those in BO3, which is observed in the PDOS of Rb4Ge3B6O17 and RbGeB3O7. This conclusion would be very meaningful in the understanding of the relationship between the crystal structure and nonlinear optical properties.
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