Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6)

Through the conventional DFT computation, we have designed new oxide double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6). The structural and thermodynamic stabilities are predicted by optimizing the crystal structure and evaluation of enthalpy of formation, respectively. Then by using the optimized l...

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Detalles Bibliográficos
Autores principales: Mir, Shabir Ahmad, Gupta, Dinesh C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8131693/
https://www.ncbi.nlm.nih.gov/pubmed/34006953
http://dx.doi.org/10.1038/s41598-021-90027-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8131693/
https://www.ncbi.nlm.nih.gov/pubmed/34006953
http://dx.doi.org/10.1038/s41598-021-90027-7

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