DFT+U study of structural and electronic properties in La₀.₁₂Sr₀.₈₈TiO₃: implications for solid oxide fuel cell

Authors

  • Victor Ernesto Tagarelli Gaete Departamento Caracterización de Materiales-Gerencia de Investigación Aplicada-Instituto de Nanociencias y Nanomateriales, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica, Argentina. / Universidad Tecnológica Nacional, Facultad Regional La Plata, Argentina.
  • Jesús Vega-Castillo Consejo Nacional de Investigaciones Científicas y Técnicas, Argentina. / YPF-Tecnología, Argentina.
  • Mariela Ortiz Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Facultad de Ciencias Exactas Universidad Nacional de la Plata, CONICET, Argentina. / Universidad Tecnológica Nacional, Facultad Regional La Plata, Centro de Investigación y Desarrollo en Ciencia y Tecnología de Materiales, Argentina.
  • Alejandra Montenegro-Hernandez Departamento Caracterización de Materiales - Gerencia de Investigación Aplicada - Instituto de Nanociencias y Nanomateriales, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica, Argentina. / Consejo Nacional de Investigaciones Científicas y Técnicas, Argentina. https://orcid.org/0000-0002-0816-278X

DOI:

https://doi.org/10.33414/rtyc.53.95-108.2025

Keywords:

SOFC, Anode, DFT, Bader, Vacancy

Abstract

The results of comparative calculations for bulk properties and electronic structure of the SrTiO3 (STO) perovskite compound and STO doped with lanthanum La0.12Sr0.88TiO3 (LST-12) are discussed using the ab initio density functional theory (DFT). Furthermore, a comprehensive study of the electronic structure of LST-12 with spin polarization configuration was performed. A full Bader charge analysis was employed to study the charge distributions associated with each ion. Finally, on a 4x2x2 supercell of La0.125Sr0.875TiO3-δ an oxygen vacancy-site was introduced to elucidate the effect on the electronic and structural properties.

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References

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Published

2025-08-14

How to Cite

Tagarelli Gaete, V. E., Vega-Castillo, J., Ortiz, M., & Montenegro-Hernandez, A. (2025). DFT+U study of structural and electronic properties in La₀.₁₂Sr₀.₈₈TiO₃: implications for solid oxide fuel cell. Technology and Science Magazine, (53), 95–108. https://doi.org/10.33414/rtyc.53.95-108.2025

Issue

No. 53 (2025): Revista Tecnología y Ciencia

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Artículos

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Copyright (c) 2025 Victor Ernesto Tagarelli Gaete, Jesús Vega-Castillo, Mariela Ortiz, Alejandra Montenegro-Hernandez

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