Band Structures and Optical Properties of CBOB Crystal Material Based on First-Principles Study
Using the first-principle DFT method, the band structure and density of state are investigated. Then using the anharmonic oscillator model, the linear and nonlinear optical properties of frequency dependence are calculated for CBOB (Cd4BiO(BO3)3) crystal material. It is shown that the calculated SHG coefficient is well matched with our experimental value at a wavelength of 1064 nm, and a large nonlinear optical response originates from the charge transfers within the irregular BiO6, CdOn groups and BO3 group for Cd4BiO(BO3)3.
Yuhang Yang, Xilong Qu, Yiping Luo and Aimin Yang
C. S. Lin et al., "Band Structures and Optical Properties of CBOB Crystal Material Based on First-Principles Study", Advanced Materials Research, Vol. 216, pp. 1-5, 2011