First-principles Calculations of Raman and Infrared Spectroscopy For Phase Identification and Strain Calibration of Hafnia

Aldo Raeliarijaona, R. E. Cohen

Using density functional perturbation theory (DFPT) we computed the phonon frequencies, Raman and IR activities of hafnia polymorphs (P4${}_2$nmc, Pca2${}_1$, Pmn2${}_1$, Pbca OI,…