Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers

Fluorooxoborates have inspired investigations of deep‐ultraviolet (DUV) nonlinear optical (NLO) materials that can meet the multiple criteria. Herein, five stable structures with the composition of BaB2O3F2 (I–V) are discovered using the ab initio evolutionary algorithm. Among them, BaB2O3F2‐I has b...

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Veröffentlicht in:	Angewandte Chemie International Edition Jg. 58; H. 34; S. 11726 - 11730
Hauptverfasser:	Zhang, Bingbing, Tikhonov, Evgenii, Xie, Congwei, Yang, Zhihua, Pan, Shilie
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Weinheim Wiley Subscription Services, Inc 19.08.2019
Ausgabe:	International ed. in English
Schlagworte:	ab initio evolutionary algorithm Birefringence Coefficients deep-ultraviolet Energy gap Evolutionary algorithms fluorooxoborates Multiple criterion nonlinear optical materials Predictions Second harmonic generation
ISSN:	1433-7851, 1521-3773
Online-Zugang:	Volltext
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