Ab initio studies on the optical effects in the deep ultraviolet nonlinear optical crystals of the KBe2BO3F2 family

被引：55

作者：

Kang, Lei ^{[1
,2
]}

Luo, Siyang ^{[1
]}

Huang, Hongwei ^{[1
,2
]}

Zheng, Tao ^{[3
]}

Lin, Z. S. ^{[1
]}

Chen, C. T. ^{[1
]}

机构：

[1] Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal R&D, Key Lab Funct Crystals & Laser Technol, Beijing 100190, Peoples R China

[2] Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

[3] Nanjing Univ Technol, Coll Life Sci & Pharmaceut Engn, Nanjing 210009, Jiangsu, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2012年 / 24卷 / 33期

基金：

中国国家自然科学基金;

关键词：

MECHANISM; EXCHANGE; LIGHT;

D O I：

10.1088/0953-8984/24/33/335503

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Electronic structures of the deep ultraviolet nonlinear optical crystals of the KBe2BO3F2 (KBBF) family, including KBBF, RbBe2BO3F2 and CsBe2BO3F2, have been investigated based on a plane-wave pseudopotential method. Their linear and nonlinear optical coefficients are also calculated, and are in good agreement with the experimental results. A real-space atom-cutting method is adopted to analyze the respective contributions of the alkali metal cations and anionic groups to optical response. The results show that the contributions of anionic groups to the nonlinear optical anisotropic responses are dominant, but the influence of the A-site alkali metal cations becomes slightly more pronounced with the increase of their radius. Moreover, the birefringence difference among these crystals strongly depends on the volume effect, i.e., the spatial density of the (BO3)(3-) anionic groups.

引用

页数：6

共 28 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].