Estudio DFT+U de las propiedades estructurales y electrónicas del La₀.₁₂Sr₀.₈₈TiO₃: implicaciones para las celdas de combustible de óxido solido
DOI:
https://doi.org/10.33414/rtyc.53.95-108.2025Palabras clave:
SOFC, Ánodo, DFT, Bader, VacanciasResumen
Este trabajo presenta un estudio comparativo de las propiedades estructurales y la estructura electrónica de la perovskita SrTiO3 (STO) y su variante dopada con lantano, La0,12Sr0,88TiO3 (LST-12), utilizando cálculos por primeros principios basados en la teoría del funcional de la densidad (DFT). En el compuesto LST-12, se realizó un análisis detallado de la estructura electrónica utilizando una configuración con polarización de espín. Además, se examinó la distribución de carga asociada a cada ion mediante un análisis de carga de Bader. Finalmente, se introdujo una vacancia de oxígeno en una supercelda 4×2×2 de La0.125Sr0.875TiO3-δ para evaluar su impacto en las propiedades del material.
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Derechos de autor 2025 Victor Ernesto Tagarelli Gaete, Jesús Vega-Castillo, Mariela Ortiz, Alejandra Montenegro-Hernandez
Esta obra está bajo una licencia internacional Creative Commons Atribución-NoComercial 4.0.
