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1. ChemInform Abstract: First-Principles Design of a Deep-Ultraviolet Nonlinear-Optical Crystal from KBe2BO3F2 to NH4Be2BO3F2.

Author

Kang, Lei, Luo, Siyang, Peng, Guang, Ye, Ning, Wu, Yicheng, Chen, Chuangtian, and Lin, Zheshuai

Subjects
*HYDROTHERMAL synthesis, *NONLINEAR optical materials, *OPTICAL properties
Abstract

A computer-assisted material design system based on first-principles DFT calculations is employed to predict that NH4Be2BO3F2 possesses nonlinear optical properties, such as deep-UV second harmonic generation capability, very close to those of KBe2BO3F2. [ABSTRACT FROM AUTHOR]

Published
2016
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