Abstract

Structural optimizations were performed for all previously predicted phases of SrHfO₃, using density functional theory. The phonon dispersion relations of cubic phase of SrHfO₃ have been calculated within density functional perturbation theory. Instabilities have been observed along the line in the Brillouin zone. Based on the soft mode frequencies and calculated ground state energies we conclude that the Imma,I4/mcm and Pbnm phases are likely to exist, while P4mm and Cmcm phases are not likely to occur.