Vibrational spectroscopy of GdCr3(BO3)4: quantitative separation of crystalline phases

5th International Conference of Photonics and Information Optics

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

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%.