Hybrid functional calculation of electronic and phonon structure of BaSnO{sub 3}
- Department of Physics, Pusan National University, Pusan 609-735 (Korea, Republic of)
- Rutgers Center for Emergent Materials and Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854 (United States)
Barium stannate, BaSnO{sub 3} (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 BaSnO{sub 3}. The center ball is Ba and small (red) ball on edge is oxygen and SnO{sub 6} 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 F{sub 1u} phonon mode. Highlights: Black-Right-Pointing-Pointer We report the full hybrid functional calculation of not only the electronic structure but also the phonon structure for BaSnO{sub 3}. Black-Right-Pointing-Pointer The band gap calculation of HSE06 revealed an indirect gap with 2.48 eV. Black-Right-Pointing-Pointer The effective mass at the conduction band minimum and valence band maximum was calculated. Black-Right-Pointing-Pointer In addition, the phonon structure of BSO was calculated using the HSE06 functional. Black-Right-Pointing-Pointer Finally, the heat capacity was calculated and compared with the recent experimental result.
- OSTI ID:
- 22131167
- Journal Information:
- Journal of Solid State Chemistry, Vol. 197; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
Similar Records
Structural and electronic properties of Sr{sub x}Ba{sub 1-x}SnO{sub 3} from first principles calculations
On the electronic structure and thermoelectric properties of BiTeBr and BiTeI single crystals and of BiTeI with the addition of BiI{sub 3} and CuI