Lattice dynamics of Bi3TeBO9 microcrystals: μ-Raman/IR spectroscopic investigation and ab initio analysis

• Published in: Journal of alloys and compounds 2019-04, Vol.782, p.488-495
• Main Authors: Kasprowicz, D., Zhezhera, T., Lapinski, A., Chrunik, M., Majchrowski, A., Kityk, A.V., Shchur, Ya
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Bi3TeBO9; Brillouin zones; Chemical synthesis; Crystal lattices; Fourier transforms; Group theory; Infrared spectroscopy; IR spectra; Lattice dynamics; Mathematical analysis; Metal ions; Microcrystals; Non-linear optics; Optical materials; Phonons; Rare earth elements; Spectrum analysis; μ-Raman spectra
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2018.12.137

A Bi3TeBO9 crystal is an excellent nonlinear optical material as well as an efficient host matrix for luminescent rare earth ions. Investigated Bi3TeBO9 microcrystals were synthesized by means of the modified Pechini method. XRD measurements of Bi3TeBO9 confirmed its hexagonal structure with noncentrosymmetric P63 space group. The vibrational properties of Bi3TeBO9 were studied using μ-Raman and FT-IR/MIR spectroscopy. The theoretical lattice dynamics study of Bi3TeBO9 crystal at room temperature comprises the group theory analysis and the ab initio calculations of phonon mode spectrum in Brillouin zone centre. The unpolarized Raman and IR spectra were analyzed in details on the basis of group theory predictions and the results of ab initio calculations of phonon spectra. [Display omitted] •A Bi3TeBO9 crystal is an excellent nonlinear optical material.•A novel Bi3TeBO9 crystal is an efficient host matrix for luminescent RE ions.•μ-Raman and IR investigation of Bi3TeBO9 microcrystals were performed.•The group theory analysis and the ab initio calculations were made for Bi3TeBO9.•The complex lattice dynamics study of Bi3TeBO9 crystal are presented for the first time.