Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 54, Issue 14, Pages 4217-4221Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201411772
Keywords
density functional calculations; nonlinear optics; solid-state structures; structure-property relationships; X-ray diffraction
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Funding
- NSFC of China [21222102, 21373220, 51402296, 21171166, 11174297, 11474292]
- National Basic Research Project of China [2011CB922204, 2011CB935904]
- Key Laboratory of Functional Crystals and Laser Technology, TIPC, CAS [FCLT 201306]
- Chunmiao Project of Haixi Institute of Chinese Academy of Sciences [CMZX-2015-003]
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A nonlinear optical phosphate Ba5P6O20 was rationally developed by a tailored synthetic approach based on the use of flexible [P3O10](5-) units. The phosphate exhibits a very short absorption edge of lambda = 167 nm, which is among the shortest known in phase-matchable phosphates. First-principles electronic structure analysis elucidated the origin of the changes in the optical properties, and specifically in the absorption edge, of the material. Such a tailored synthetic approach provides a new opportunity to design nonlinear optical materials with short absorption edges.
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