An Ab Initio Analysis of Structural and Electronic Properties of Cubic SrSnO3

Abstract

This article reports a theoretical study on structural and electronic properties of the cubic strontium stannate (SrSnO₃) using periodic quantum-mechanics calculations within the Density Functional Theory method combined with B3LYP exchange-correlation functional, as implemented in the CRYSTAL14 code. The results were analyzed using the energy level diagram, atomic orbital distributions, and electron density maps. The structural analysis confirmed the SrSnO₃ cubic symmetry, and the electronic properties were associated with [SrO₁₂] and [SnO₆] clusters with distinct bonding character. Furthermore, our structural and electronic calculations are in good agreement with the available experimental data showing a mean percentage error close to 2.2% for the structural parameter and paving the avenue towards the complete understanding of the overall properties of perovskite materials.

DOI: http://dx.doi.org/10.17807/orbital.v13i3.1603