Growth and Raman spectrum of Ba2Mg(B3O6)2 crystal

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 32×23×7 mm3 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 10Ag+11Au+10Eg+11Eu, of which 10Ag+10Eg 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.

► BMBO single crystals were grown by the Kyropoulos method. ► The lattice vibriations have been classified by the method of site group analysis. ► First-principles calculations were employed to interpret the crystal Raman spectrum.