Effect of symmetry lowering on the dielectric response of BaZrO 3

摘要: We use first-principles density functional theory calculations to investigate the dielectric response of ${\mathrm{BaZrO}}_{3}$ perovskite. A previous study [Akbarzadeh et al., Phys. Rev. B 72, 205104 (2005)] reported a disagreement between experimental and theoretical low temperature constant $ϵ$ for high symmetry structure. show that fully relaxed 40 atom structure exhibits ${\mathrm{O}}_{6}$ octahedral tilting, agrees with experiment. The change in from high-symmetry low-symmetry is due increased phonon frequencies as well decreased mode effective charges.