Details

Autor(en) / Beteiligte

• Su, Xin
• Wang, Ying
• Yang, Zhihua
• Huang, Xu-Chu
• Pan, Shilie
• Li, Feng
• Lee, Ming-Hsien

Titel

Experimental and Theoretical Studies on the Linear and Nonlinear Optical Properties of Bi2ZnOB2O6

Ist Teil von

• Journal of physical chemistry. C, 2013-07, Vol.117 (27), p.14149-14157

Ort / Verlag

Columbus, OH: American Chemical Society

Erscheinungsjahr

2013

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• A large single crystal of a nonlinear optical material Bi2ZnOB2O6 (BZB) has been grown by the Czochralski method. The experiments of linear and nonlinear optical property were performed. On the basis of the density functional theory (DFT), the first-principles calculations have been employed to study the structural and electronic properties of BZB successfully. The calculated results are essentially consistent with the corresponding experimental results. In addition, to gain further insight into the structure–property relationship, a real-space atom-cutting method was adopted to analyze the origin of the nonlinear optical response of BZB for the first time. The results indicate that the contributions of the (BiO6)9– and (B2O5)4– groups are dominant in the BZB crystal for producing large microscopic second-order susceptibilities.