期刊
PHYSICA B-CONDENSED MATTER
卷 541, 期 -, 页码 111-115出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2018.04.041
关键词
Finite-field investigation; SHG tensors; Birefringence; Born effective charges; Nonlinear optical compounds
资金
- National Natural Science Foundation of China [11765022]
- Science and Technology Research Program for Colleges and Universities in the Department of Education in Xinjiang Uygur Autonomous Region of China [XJEDU2017M006]
- Natural Science Foundation of Xinjiang University [B5160213]
- High-level Talents in Shihezi University [RCZX201511]
- Applied Basic Research Foundation of Science and Technology in Shihezi University [2015ZR100/Q07]
- Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China [2014GGJS-283]
- Science and Technology Development Program of Henan Province [172102210391]
The finite-field methods can be used to intuitively learn about the optical response and find out the atomic contributions to the birefringence and SHG tensors. In this paper, the linear and second-order nonlinear optical properties of ABe(2)BO(3)F(2) family (A = K, Rb, Cs) compounds are investigated using the finite-field methods within different exchange-correlation functionals. The results show that the obtained birefringence and SHG tensors are in good agreement with the experimental values. The atomic contribution to the total birefringence was further investigated using the variation of the atomic charges, and the Born effective charges. The results show that the boron-oxygen groups give main contribution to the anisotropic birefringence.
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