Mechanism for linear and nonlinear optical effects in KBe2BO3F2 (KBBF) crystal

被引：61
作者：
Lin, ZH
Wang, ZZ
Chen, CT
Chen, SK
Lee, MH
机构：
[1] Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal Res & Dev, Beijing 100080, Peoples R China
[2] Tamkang Univ, Dept Phys, Taipei 251, Taiwan
来源：
CHEMICAL PHYSICS LETTERS | 2003年 / 367卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(02)01728-1
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Electronic structure calculations of KBe2BO3F2 crystal from first principles have been performed based on a plane-wave pseudopotential method for the first time. Its optical linear and second harmonic generation (SHG) coefficients are also calculated. The SHG coefficient measured early was much higher than that of our calculation, however, recent experiment confirms our calculated results. Moreover, a real-space atom-cutting method is adopted to analyze the respective contributions of the cation and anionic group to optical response. The results show that the contributions to the SHG coefficients from the (BO3)(3-) and (BeFO3)(5-) groups are dominant and comparable. (C) 2002 Elsevier Science B.V. All rights reserved.
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页码：523 / 527
页数：5
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