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

• Main Authors: Marta Maria de Moura Bezerra, Marisa Carvalho Oliveira, Weber Duarte Mesquita, Amilton Brito da Silva Junior, Elson Longo, Maria Fernanda do Carmo Gurgel
• Format: Article
• Language: English
• Published: Universidade Federal de Mato Grosso do Sul 2021-07-01
• Series: Orbital: The Electronic Journal of Chemistry
• Subjects: dft calculations; electronic structure; perovskite; strontium stannate (srsno3)
• Online Access: http://orbital.ufms.br/index.php/Chemistry/article/view/1603
• ISSN: 1984-6428

<p>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.</p><p> </p><p>DOI: <a href="http://dx.doi.org/10.17807/orbital.v13i3.1603">http://dx.doi.org/10.17807/orbital.v13i3.1603</a></p>