Abstract
Using first-principles calculations, we investigate the electronic, structural, and vibrational properties of SrZrO${}_{3}$. We start from the high-symmetry cubic perovskite phase, for which the phonon dispersion curves are reported. We point out the coexistence of structural antiferrodistortive instabilities at the R and M zone-boundary points and a ferroelectric instability at the zone center. We show that the strong antiferrodistortive motions suppress ferroelectricity and are responsible for the orthorhombic ground state as in CaTiO${}_{3}$. The structural properties of possible intermediate phases and of the orthorhombic $Pnma$ ground state are reported. For the latter, an assignment of IR and Raman zone-center phonon modes is proposed. The main features of the ferroelectric instability are also discussed, and we show that a ferroelectric ground state can even be induced in SrZrO${}_{3}$ by strain engineering.
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