Estudo DFT+U das propriedades estruturais e eletrônicas de La₀.₁₂Sr₀.₈₈TiO₃: implicações para células de combustível de óxido sólido

Autores

  • 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

Palavras-chave:

SOFC, ânodo, DFT, Bader, vagas

Resumo

Este trabalho apresenta um estudo comparativo das propriedades estruturais e da estrutura eletrônica da perovskita SrTiO3 (STO) e sua variante dopada com lantânio, La0,12Sr0,88TiO3 (LST-12), utilizando cálculos de primeiros princípios baseados na teoria do funcional da densidade (DFT). No composto LST-12, uma análise detalhada da estrutura eletrônica foi realizada utilizando uma configuração spin-polarizada. Além disso, a distribuição de carga associada a cada íon foi examinada utilizando a análise de carga de Bader. Finalmente, uma vacância de oxigênio foi introduzida em uma supercélula 4×2×2 La0.125Sr0.875TiO3-δ para avaliar seu impacto nas propriedades do material.

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Publicado

2025-08-14

Como Citar

Tagarelli Gaete, V. E., Vega-Castillo, J., Ortiz, M., & Montenegro-Hernandez, A. (2025). Estudo DFT+U das propriedades estruturais e eletrônicas de La₀.₁₂Sr₀.₈₈TiO₃: implicações para células de combustível de óxido sólido. Revista De Tecnologia E Ciência, (53), 95–108. https://doi.org/10.33414/rtyc.53.95-108.2025

Edição

n. 53 (2025): Revista Tecnología y Ciencia

Seção

Artículos

Licença

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

Creative Commons License

Este trabalho está licenciado sob uma licença Creative Commons Attribution-NonCommercial 4.0 International License.