Estructura Electrónica y de Bandas de la Perovskita SnTiO3.

The most important electronic properties of perovskite SnTiO3 were studied by ab-initio calculations that use DFT with the Generalized Gradient Aproximation (GGA). Taking Muffin-tin's radius of 2.4, 1.8 and 1.75 Bohr for Sn, Ti y O respectively, and considering a simple cubic structure, we found a lattice parameter which is the minimal for cohesion energy of 7.482 Bohr. Looking at the energy band diagram is seen a energy gap of 1.19 eV. The DOS diagram reveals that the contribution of Sn is negligible an energy while O contributes to occupied states. T i have a majoritary contribution for states above fermi level. [ABSTRACT FROM AUTHOR]