Growth and Raman spectrum of Ba2Mg(B3O6)(2) crystal
Lv X. S.; Sun Y. L.; Han J.; Gu G. X.; Wan S. M.; Cheng M. J.; Pan S. L.; Zhang Q. L.

Ba2Mg(B3O6)(2) (BMBO) is a potential stimulated Raman scattering (SRS) crystal. In this work, a colorless transparent BMBO single crystal with a dimension of 32x23x7 mm(3) has been grown by the Kyropoulos method. A spontaneous Raman spectrum of the crystal was recorded at room temperature. Site group analysis and first-principles calculations were employed to interpret the Raman spectrum. The site group analysis results show that the total lattice modes are 10A(g)+11A(u)+10E(g)+11E(u), of which 10A(g)+10E(g) are Raman-active. The crystal Raman spectrum was computed in CASTEP (Cambridge Sequential Total Energy Package) using a hybrid method combining density functional perturbation theory with the finite displacement method. All of the Raman-active modes have been identified. The internal modes of the B3O6 ring in the crystal give rise to vibrations with Raman shifts above 220 cm(-1); the translations and the librations of the rings, as well as the translations of the Ba2+ cations, give rise to vibrations with Raman shifts below 220 cm(-1). The strongest peak at 645 cm(-1) in the experimental spectrum is assigned to the breathing mode of the B3O6 ring.

KeywordFirst-principles Calculations Raman Spectroscopy Growth From Melt Borates Nonlinear Optic Materials
Subject AreaCrystallography ; Materials Science ; Physics
Indexed BySCI
WOS IDWOS:000313205400036
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Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
AffiliationChinese Acad Sci, Anhui Inst Opt & Fine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Peoples R China;Chinese Acad Sci, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China
Recommended Citation
GB/T 7714
Lv X. S.,Sun Y. L.,Han J.,et al. Growth and Raman spectrum of Ba2Mg(B3O6)(2) crystal[J]. JOURNAL OF CRYSTAL GROWTH,2013,363(1):220-225.
APA Lv X. S..,Sun Y. L..,Han J..,Gu G. X..,Wan S. M..,...&Zhang Q. L..(2013).Growth and Raman spectrum of Ba2Mg(B3O6)(2) crystal.JOURNAL OF CRYSTAL GROWTH,363(1),220-225.
MLA Lv X. S.,et al."Growth and Raman spectrum of Ba2Mg(B3O6)(2) crystal".JOURNAL OF CRYSTAL GROWTH 363.1(2013):220-225.
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