Abstract
The structural and vibrational properties of SrHfO3 compared to those of the SrZrO3 were investigated using first-principles calculations. The phonon dispersion curves, reported in the high-symmetry cubic perovskite phase, point out the coexistence of structural antiferrodistortive instabilities at the R and M zone-boundary points and a ferroelectric instability at the zone center. Different possible intermediate phases are characterized by comparing their internal energies, giving the same hierarchy of phases as for the SrZrO3. The main features of the ferroelectric instability are also discussed, and, contrary to what was found for SrZrO3, it seems very unlikely to induce the ferroelectricity in the SrHfO3Pnma ground state either by compressive or tensile epitaxial strain.
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