Lattice dynamics of room temperature orthorhombic SrHfO3

The lattice dynamics of room temperature orthorhombic phase of SrHfO3 has been computed, using density functional perturbation theory. The full set of zone center phonon frequencies and infrared reflectivity spectra were reported, providing benchmark theoretical results for the interpretation of future experimental phonon measurements. It is found that the static dielectric constant is relatively anisotropic. This anisotropy has been discussed in relationship to the oscillator strengths and contributions of the lowest IR active modes.