A Joint Strategy To Evaluate the Microscopic Origin of the Second-Harmonic-Generation Response in Nonpolar ABCO3F Compounds

被引：28

作者：

Jing, Qun ^{[1
]}

Yang, Guang ^{[2
]}

Chen, Zhaohui ^{[1
]}

Dong, Xiaoyu ^{[3
]}

Shi, Yunjing ^{[3
]}

机构：

[1] Xinjiang Univ, Phys & Chem Detecting Ctr, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China

[2] Jiaozuo Univ, Basic Teaching Dept, 3066 Renmin Rd, Jiaozuo 454000, Peoples R China

[3] Xinjiang Inst Engn, Engn Dept Chem & Environm, 236 Nanchang Rd, Urumqi 830091, Peoples R China

来源：

INORGANIC CHEMISTRY | 2018年 / 57卷 / 03期

基金：

中国国家自然科学基金;

关键词：

NONLINEAR-OPTICAL MATERIAL; BERYLLIUM-FREE; FLUORIDE CARBONATE; CRYSTAL; UV; BORATE; PERTURBATION; ENHANCEMENT; INSULATORS; DESIGN;

D O I：

10.1021/acs.inorgchem.7b02689

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In this paper, a joint strategy was proposed to investigate the microscopic origin of the second-harmonic-generation (SHG) response in nonpolar ABCO(3)F compounds. The SHG coefficients of ABCO(3)F were, evaluated using finite-field and sum-over-states methods. The tendency of the obtained SHG tensors is in-good agreement with the powder SHG response. The atomic contribution was investigated using variation of the atomic charges and bandwidth of occupied atomic states. The results show that oxygen states play a key role in determining the SHG response, and the neighboring divalent cations exert a indirect influence via covalent interaction. The bidentate bonding pattern is beneficial to obtaining a largely enhanced SHG response.

引用

页码：1251 / 1258

页数：8

共 59 条

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