Zs. Lin et al., Mechanism for linear and nonlinear optical effects in monoclinic bismuth borate (BiB3O6) crystal, J APPL PHYS, 90(11), 2001, pp. 5585-5590
Electronic structure calculations of BiB3O6 crystal from first principles a
re performed based on a plane-wave pseudopotential method. The linear refra
ctive indices and the static second-harmonic generation (SHG) coefficients
are also calculated by the SHG formula improved by our group. The calculate
d values are in good agreement with the experimental values. A real-space a
tom-cutting method is adopted to analyze the respective contributions of th
e cation and anionic groups to the optical response. The results show that
the contribution of the (BiO4)(5-) anionic group to the SHG coefficients is
more pronounced than that of the (BO3)(3-) and (BO4)(5-) groups. (C) 2001
American Institute of Physics.