Lattice dynamics of the BaMg1/3Ta2/3O3 complex perovskite: DFT calculation and Raman spectroscopy

https://doi.org/10.1080/00150193.2024.2305092

The article presents the results of studies of theBaMg_1/3Ta_2/3O₃ (BMT) complex perovskite crystal using Raman spectroscopy and density functional theory (DFT) calculation. The polarized Raman spectra of a cubic BMT single crystal are obtained in two different geometries in a broad temperature range (5–580 K). The density functional theory calculations of the lattice dynamics and vibrational spectra of the BMT crystal in the Г point of the trigonal phase are carried out. The simulated Raman spectra are analyzed in comparison with the experimental spectra of cubic single crystals and those of ceramics in the trigonal phase. The Raman spectra peculiarities are observed and explained.