Structural, elastic, electronic and thermal properties of the cubic perovskite-type BaSnO3

Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

“…Our calculated bulk lattice constant, a 0 , is 4.026 Å , in good agreement with other theoretical calculations. 20,21 In addition, the calculated lattice constant is smaller than the experimental data 22 by …”

Sr1−xBaxSnO3 system applied in the photocatalytic discoloration of an azo-dye

“…In this sense, BaSnO 3 has an ideal cubic structure [3,4] with space group and is an n-type semiconductor with a band gap of approximately 3.4 eV, which is similar to the band gap of other photocatalysts such as TiO 2 , SrTiO 3 , ZnO and ZnS [5][6][7]. CaSnO 3 and SrSnO 3 have unit cells that differ from those of other perovskite-structured oxides; their unit cells are composed of distorted cubes and are classified as orthorhombic (space group )…”

First-principles computation of second-order elastic constants and equations of state for tetragonal BaTiO3

“…The elastic constants can be computed from the Taylor series expansion of the total energy with respect to the applied strains, as shown in Eq. (2). The Taylor series terms up to the second-order may be utilized for the estimation of the elastic constants if the strains are very small and the higher order terms have negligible effects on the computational results.…”

“…There is a general lack of data on the mechanical properties of all phases of BaTiO 3 . However, there have been attempts [1][2][3][4][5][6][7] to understand the electronic and mechanical properties of this material. For example, the computation of elastic constants and the bulk modulus was reported by Piskunov et al [8] for cubic BaTiO 3 using ab initio computational methods.…”