Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6

Abstract Through the conventional DFT computation, we have designed new oxide double perovskites Ba2FeNiO6 and Ba2CoNiO6. The structural and thermodynamic stabilities are predicted by optimizing the crystal structure and evaluation of enthalpy of formation, respectively. Then by using the optimized...

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Autores principales: Shabir Ahmad Mir, Dinesh C. Gupta
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/fadb1385693e4da992d4955e06ed76ce
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