Effect of Pressure on Structural, Electronic and Elastic Properties of Cubic (Pm3m) SnTiO_3 Using First Principle Calculation

摘要

The electronic band structure, density of state and elastic properties of lead-free perovskite oxide SnTiO_3 (ST) were investigated by employing first principles calculation using the Density Functional Theory (DFT) within local density approximation (LDA). The energy band gap was calculated from the separation between the Ti 3d (conduction band) and the maximum of O 2p (valence band). This gives an indirect band gap of 2.36 eV. The elastic constants and their pressure dependence were calculated up to 30 GPa and the independent elastic constants (Cn, C12, and C44), bulk modules, B were obtained and analyzed. The results showed that SnTiO_3 have a mechanical stability in cubic phase (Pm3m).