A first principle investigation to explore the effect of Zr-site Ti doping on structural, electronic, optical, and mechanical properties of BaZrO3

Abstract Doped BaZrO3 is well recognized as a promising material for proton conduction, particularly in solid oxide fuel cells (SOFCs) and various electrochemical applications. While this material has been thoroughly examined for proton conduction, it has not been as extensively studied for other po...

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Principais autores:	Apon Kumar Datta, M. Khalid Hossain, M. S. Revathy, M. Sudhakara Reddy, Abhayveer Singh, S. Radhika, Satish Choudhury, Ankur Singh Bisht, Abdullah M. S. Alhuthali, Magda H. Abdellattif, R. Balachandran, Rajesh Haldhar
Formato:	Artigo
Idioma:	Inglês
Publicado:	Nature Portfolio 2025-07-01
Series:	Scientific Reports
Assuntos:	BaZrO3 perovskite Density functional theory (DFT) Transitional metal Doping Bandgap tuning
Acceso en liña:	https://doi.org/10.1038/s41598-025-11576-9
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