NaBa4(GaB4O9)(2)X-3 (X = Cl, Br) with NLO-Active GaO4 Tetrahedral Unit: Experimental and ab Initio Studies
Wen, M (Wen, Ming); Su, X (Su, Xin); Wu, HP (Wu, Hongping); Lu, JJ (Lu, Juanjuan); Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie)
2016
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume120Issue:11Pages:6190-6197
Abstract

wo gallium borates, NaBa4(GaB4O9)(2)X-3 (X = Cl, Br), were synthesized by high temperature solution method. The title compounds crystallize in the same space group P4(2)nm. Their structures feature a 3D [GaB4O9](infinity) framework composed of GaO4 tetrahedra and B4(O9) groups. NaBa4(GaB4O9)(2)X-3 (X = Cl, Br) compounds show the largest second harmonic generation responses among alkali metal and alkaline-earth metal gallium borates that are 1.5 and 1.1 times that of KH2PO4 (KDP), respectively, and are type I phase-matchable. Combined electronic structure and SHG density calculations as well as local dipole moment analysis have revealed that B-O groups and GaO4 tetrahedron play major roles in SHG response.

DOI10.1021/acs.jpcc.6b00265
Indexed BySCI
WOS IDWOS:000372946300036
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Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4538
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
AffiliationChinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China;Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Wen, M ,Su, X ,Wu, HP ,et al. NaBa4(GaB4O9)(2)X-3 (X = Cl, Br) with NLO-Active GaO4 Tetrahedral Unit: Experimental and ab Initio Studies[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(11):6190-6197.
APA Wen, M ,Su, X ,Wu, HP ,Lu, JJ ,Yang, ZH ,&Pan, SL .(2016).NaBa4(GaB4O9)(2)X-3 (X = Cl, Br) with NLO-Active GaO4 Tetrahedral Unit: Experimental and ab Initio Studies.JOURNAL OF PHYSICAL CHEMISTRY C,120(11),6190-6197.
MLA Wen, M ,et al."NaBa4(GaB4O9)(2)X-3 (X = Cl, Br) with NLO-Active GaO4 Tetrahedral Unit: Experimental and ab Initio Studies".JOURNAL OF PHYSICAL CHEMISTRY C 120.11(2016):6190-6197.
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