Lattice dynamics of yttria: A combined investigation from spectrum measurements and first-principle calculations

C-type Y₂O₃ ceramics (relative density ~94%) were prepared at 1500 °C for 2 hours with 1% wt. ZnO as sintering aid. The cell parameters of Y₂O₃ from Rietveld refinements are a = 10.6113(1) Å, V = 1194.8(1) ų. The vibrational modes / lattice dynamics of Y₂O₃ were investigated using vibrational spectra (Raman and infrared reflection spectra) and first-principle (DFT) calculations. Eight of the 22 predicted first-order Raman modes and 12 of 16 predicted IR modes are observed and reliably assigned. For the observed vibrational modes, an excellent linearity (f_exp = 1.023f_theo, R² = 0.9999) between frequency from calculations (f_theo) and that from measurements (f_exp) is observed. Accordingly, the corrected frequency (f_cor) of vibrational modes, phonon band structure, and density of phonon states (DOPS) of Y₂O₃ are presented, in which, the frequency of phonons of Y₂O₃ is ≤625.2 cm⁻¹ (wavelength ≥16.0 μm) with a gap of 30.6 cm⁻¹ from 486.0 to 516.6 cm⁻¹ (wavelength 20.6 - 19.4 μm) at room temperature. The modes with f_theo ≥292.5 cm⁻¹ (f_cor ≥299.2 cm⁻¹) are dominated by the vibrations of O²⁻ (light atom vibrations) and the vibrational modes with f_theo ≤239.0 cm⁻¹ (f_cor ≤244.5 cm⁻¹) are dominated by the vibrations of both Y³⁺ and O²⁻ (co-vibrations). The three modes T_u⁽⁷⁾ at 301.6 cm⁻¹, T_u⁽¹⁰⁾ at 333.7 cm⁻¹, and T_u⁽¹²⁾ at 369.7 cm⁻¹ of Y-O stretch vibrations dominate the phonon dielectric constant and dielectric loss of Y₂O₃ with more than 85% contributions.