Structural, electronic, optical and thermodynamic properties of AlAuO(2) and AlAu(094)Fe(006)O(2) compounds scrutinized by density functional theory (DFT)

In this study, density functional theory (DFT) simulations have been used to study the structural, electrical and optical properties of AlAuO(2) and AlAu(094)Fe(006)O(2). Initially, the estimated bandgap of AlAuO(2) 0.45, 0.486, 0.419 and 2.49 eV in Perdew-Burke-Ernzerhof (PBE), Revised Perdew-Burke...

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Detalles Bibliográficos
Autores principales: Rana, Md. Zuel, Munshi, Md. Rajib, Al Masud, Md., Zahan, Md. Sarwar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10637981/
https://www.ncbi.nlm.nih.gov/pubmed/37954336
http://dx.doi.org/10.1016/j.heliyon.2023.e21405

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