Mechanism for linear and nonlinear optical effects in monoclinic bismuth borate (BiB3O6) crystal

作者：Lin, ZS^*; Wang, ZZ; Chen, CT; Lee, MH

来源：Journal of Applied Physics, 2001, 90(11): 5585-5590.

DOI：10.1063/1.1413711

• PSEUDOPOTENTIALS
• ENERGY
• SEMICONDUCTORS
• GROWTH

Electronic structure calculations of BiB3O6 crystal from first principles are performed based on a plane-wave pseudopotential method. The linear refractive indices and the static second-harmonic generation (SHG) coefficients are also calculated by the SHG formula improved by our group. The calculated values are in good agreement with the experimental values. A real-space atom-cutting method is adopted to analyze the respective contributions of the 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.

• 出版日期2001-12-1
• 单位中国科学院福建物质结构研究所; 中国科学院理化技术研究所