The Effect of Symmetry Lowering on the Dielectric Response of $BaZr{O}_3$

Abstract

We use first-principles density functional theory calculations to investigate the dielectric response of BaZrO${}_3$ perovskite. A previous study [Arkbarzadeh {\em et al.} Phys. Rev. B {\bf 72}, 205104 (2005)] reported a disagreement between experimental and theoretical low temperature dielectric constant $\epsilon$ for the high symmetry BaZrO${}_3$ structure. We show that a fully relaxed 40-atom BaZrO${}_3$ structure exhibits O${}_6$ octahedral tilting, and $\epsilon$ that agrees with experiment. The change in $\epsilon$ from high-symmetry to low-symmetry structure is due to increased phonon frequencies as well as decreased mode effective charges.

arXiv comment4 pages, 2 figures

References in corpus (4)

• The physics of dynamical atomic charges: the case of ABO3 compounds
• First-principles extrapolation method for accurate CO adsorption energies on metal surfaces
• A combined theoretical and experimental study of the low temperature properties of BaZrO3
• Periodic Slab LAPW Computations for Ferroelectric BaTiO${}_3$

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• First-principles study of the lattice dynamical properties of strontium ruthenate
• Combined first-principles and EXAFS study of structural instability in BaZrO3
• Pressure-dependent structure of BaZrO${}_3$ crystals as determined by Raman Spectroscopy
• Conservation of dielectric constant upon amorphization in perovskite oxides
• Properties of BaTiO3/BaZrO3 ferroelectric superlattices with competing instabilities
• Anharmonicity of the antiferrodistortive soft mode in barium zirconate BaZrO${}_3$
• Stability of the tetragonal phase of BaZrO3 under high pressure
• Effects of the antiferrodistortive instability on the structural behavior of BaZrO${}_3$ by atomistic simulations