Vibrational Spectroscopy of YAlO3

Perovskites have long been materials of interest in solid‐state physics. Their structure leads them to exhibit various characteristics which have both theoretical and practical interest. Lattice dynamics can give a lot of insight into a material's nature such as phase transitions, thus the research presented here focuses on that, by doing a comprehensive vibrational and structural investigation of monocrystalline YAlO3 (YAP). Polarized Raman and infrared (IR) reflectance spectroscopy are used alongside ab initio and classical calculations. In the course of this work, complete Raman spectra have been obtained, confirming new vibrational modes, predicted by ab initio calculations but previously not observed experimentally. IR reflectance spectra have been obtained for the first time for this material. Classical molecular dynamics has been employed to calculate the phonon dispersion and density of states.