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

Citation
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
Citations number
26
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF APPLIED PHYSICS
ISSN journal
00218979 → ACNP
Volume
90
Issue
11
Year of publication
2001
Pages
5585 - 5590
Database
ISI
SICI code
0021-8979(200112)90:11<5585:MFLANO>2.0.ZU;2-N
Abstract
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.