Hybrid functional calculation of electronic and phonon structure of BaSnO3

Barium stannate, BaSnO3 (BSO), with a cubic perovskite structure, has been highlighted as a promising host material for the next generation transparent oxide electrodes. This study examined theoretically the electronic structure and phonon structure of BSO using hybrid density functional theory based on the HSE06 functional. The electronic structure results of BSO were corrected by extending the phonon calculations based on the hybrid density functional. The fundamental thermal properties were also predicted based on a hybrid functional calculation. Overall, a detailed understanding of the electronic structure, phonon modes and phonon dispersion of BSO will provide a theoretical starting-point for engineering applications of this material.

Graphical Abstract(a) Crystal structure of BaSnO3. The center ball is Ba and small (red) ball on edge is oxygen and SnO6 octahedrons are plotted as polyhedron. (b) Electronic band structure along the high symmetry point in the Brillouin zone using the HSE06 hybrid functional. (c) The phonon dispersion curve calculated using the HSE06 hybrid functional (d) Zone center lowest energy F1u phonon mode.Figure optionsDownload as PowerPoint slideHighlights
► We report the full hybrid functional calculation of not only the electronic structure but also the phonon structure for BaSnO3.
► The band gap calculation of HSE06 revealed an indirect gap with 2.48 eV.
► The effective mass at the conduction band minimum and valence band maximum was calculated.
► In addition, the phonon structure of BSO was calculated using the HSE06 functional.
► Finally, the heat capacity was calculated and compared with the recent experimental result.