First-principles study of structural, electronic, vibrational, dielectric and elastic properties of tetragonal Ba2YTaO6

Abstract

We report first-principles study of structural, electronic, vibrational, dielectric, and elastic properties of Ba2YTaO6, a pinning material in high temperature superconductors (HTS), by using density functional theory. By using different exchange-correlation potentials, the accuracy of the calculated lattice constants of Ba2YTaO6 has been achieved with GGA-RPBE, since many important physical quantities crucially depend on change in volume. We have calculated the electronic band structure dispersion, total and partial density of states to study the band gap origin and found that Ba2YTaO6 is an insulator with a direct band gap of 3.50 eV. From Mulliken population and charge density studies, we conclude that Ba2YTaO6 have a mixed ionic-covalent character. Moreover, the vibrational properties, born effective charges, and the dielectric permittivity tensor have been calculated using linear response method. Vibrational spectrum determined through our calculations agrees well with the observed Raman spectrum, and allows assignment of symmetry labels to modes. We perform a detailed analysis of the contribution of the various infrared-active modes to the static dielectric constant to explain its anisotropy, while electronic dielectric tensor of Ba2YTaO6 is nearly isotropic, and found that static dielectric constant is in good agreement with experimental value. The six independent elastic constants were calculated and found that tetragonal Ba2YTaO6 is mechanically stable. Other elastic properties, including bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and elastic anisotropy ratios are also investigated and found that Poisson's ratio and Young's modulus of Ba2YTaO6 are similar to that of other pinning materials in HTS.