会议论文详细信息
5th International Conference of Photonics and Information Optics | |
Vibrational spectroscopy of GdCr3(BO3)4: quantitative separation of crystalline phases | |
Dobretsova, E.A.^1 ; Boldyrev, K.N.^1 ; Popova, M.N.^1 ; Chernyshev, V.A.^2 ; Borovikova, E Yu^3 ; Maltsev, V.V.^3 ; Leonyuk, N.I.^3 | |
Institute for Spectroscopy, Russian Academy of Sciences, Moscow | |
108480, Russia^1 | |
Ural Federal University, Ekaterinburg | |
620002, Russia^2 | |
Department of Crystallography and Crystal Chemistry, Faculty of Geology, Moscow State University, Moscow | |
119991, Russia^3 | |
关键词: Ab initio calculations; Crystalline phasis; Non-centrosymmetric; Quantitative separation; Spontaneous crystallization; | |
Others : https://iopscience.iop.org/article/10.1088/1742-6596/737/1/012035/pdf DOI : 10.1088/1742-6596/737/1/012035 |
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来源: IOP | |
【 摘 要 】
This work is devoted to the investigation of GdCr3(BO3)4crystals by the method of infrared spectroscopy. Incongruently melting borate GdCr3(BO3)4was obtained as a result of spontaneous crystallization. Crystal structures were identified by the method of infrared spectroscopy. Ab initio calculations in the frame of density functional theory enabled us to separate modes belonging to the R32 and C2/c phases and to estimate the ratio of these phases in GdCr3(BO3)4crystals. We have found that the content of the rhombohedral R32 (non- centrosymmetric) modification is about 85%.
【 预 览 】
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Vibrational spectroscopy of GdCr3(BO3)4: quantitative separation of crystalline phases | 1259KB | download |