Stability analysis of SnO2surfaces using First-Principles computational methods

Mamani F.Y.; Huallpa D.L.; Carazas K.A.; Vizcardo M.A. · Journal of Physics: Conference Series (2024) · DOI: 10.1088/1742-6596/2869/1/012001

Resumen

This study focuses on investigating the structural and electronic properties of the most stable faces of SnO2 using the Quantum Espresso software. Structural properties were found applying the generalized gradient approximation (GGA-PBE) with ultrasoft pseudopotentials and plane wave basis sets. Methodology involved determining the cutoff of the set of plane waves, selecting appropriate k-points to represent the first Brillouin zone, and optimized the lattice parameters (a and c). Models were generated for each studied surface, with the most optimal being the one with the lowest energy. These results are based on the periodicity of infinite sets of surfaces, increasing the gaps of the vacuum layers. As a result of the calculations, a discrepancy of less than 1% was observed in the lattice parameters compared to previous publications. Furthermore, it was found that the (110) is the most stable surface, in agreement with results published using VASP. © Published under licence by IOP Publishing Ltd.

Instituciones: Universidad Nacional de San Agustín de Arequipa