Structural phases of SrHfO3

Structural optimizations were performed for all previously predicted phases of SrHfO3, using density functional theory. The phonon dispersion relations of cubic P m 3 ¯ m phase of SrHfO3 have been calculated within density functional perturbation theory. Instabilities have been observed along the M – Γ – R – M line in the Brillouin zone. Based on the soft mode frequencies and calculated ground state energies we conclude that the I m m a , I 4 / m c m and P b n m phases are likely to exist, while P 4 m m and C m c m phases are not likely to occur.