In silico Raman spectroscopy of YAlO3 single-crystalline film

Mn-Doped XAlO3 (X = Y, Tb) Single-Crystalline Films Grown onto YAlO3 Substrates: Raman Spectroscopy Study toward Visualization of Mechanical Stress

“…Analysis of the spectra from Figure indicates that the spectrum recorded for 45° corresponds to the (XX) ≡ ( aa ) polarization, whereas the spectrum for 135° corresponds to the (ZZ) ≡ ( cc ) polarization. The Raman spectra recorded in parallel polarization for 45 and 135° are in very good agreement with the experimental results and theoretical calculations for YAP SCF presented by Dewo et al…”

“…The primitive cell of Tb/Y aluminum perovskites described by the Pbnm space group (in non-standardized notation) contains four formula units ( Z p = 4) . The 60 normal modes of vibrations near the center of the Brillouin zone ( k ∼ 0), predicted by the group-theoretical analysis for the above-mentioned structures, are distributed as follows: …”

“…This suggests that the modes appearing in this range are not pure and may contain contributions of some kind of motion different for different modes. As for the librations and rocking vibrations, these modes have A g , B 1g , B 2g , and B 3g symmetries; however, usually the modes assigned to B 2g and B 3g symmetries have very low intensity …”

Vibrational Spectroscopy of YAlO3

“…The most complete Raman experiment to date, as known to the author, was published in 2020 by Dewo et al where polarized Raman spectra of thin film YAP were obtained, alongside density functional theory (DFT) calculations. [ 3 ] However, even in the aforementioned article certain Raman active frequencies still were not observed. In regards to reflectance spectra, two publications have presented IR‐active frequencies obtained through DFT calculations, in this case, however, there is a fair amount of discrepancy between the results, putting into question the accuracy of either.…”

“…[1] While the structural properties of YAP are well-studied and yield consistent results, the vibrational properties of this material fare worse. Although some research by spectroscopic methods has been previously published, which includes Raman spectra of powders, [2] thin films, [3] and crystals, [1,[4][5][6] an overview of it reveals that infrared reflectance spectra have not been measured at all, with only some ab initio results found in the literature; in addition, the published Raman spectra are missing certain vibrational modes predicted by symmetry and ab initio calculations. The most complete Raman experiment to date, as known to the author, was published in 2020 by Dewo et al where polarized Raman spectra of thin film YAP were obtained, alongside density functional theory (DFT) calculations.…”