Investigation of double perovskites Sr2SmNbO6 and X2CoNbO6 (X=Sr,Ba) with SCAN functional and plus U correction

Investigation of double perovskites Sr2SmNbO6 and X2CoNbO6 (X=Sr,Ba) with SCAN functional and plus U correction

The double perovskites Sr2SmNbO6, Sr2CoNbO6 and Ba2CoNbO6 were investigated with first principles computations based on the density functional theory and plus U treatment. Firstly, different calculation methods were examined in order to quantitatively approach the exact band gap. It was found that n...

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Bibliographic Details
Main Authors: Ying Zeng, Qingdan Hu, Min Pan, Kun Zhang, Salvatore Grasso, Chunfeng Hu, Qingguo Feng
Format: Article
Language:English
Published: KeAi Communications Co. Ltd. 2022-04-01
Series:Advanced Powder Materials
Subjects:
Double perovskites
SCAN functional
First principles
Electron correlation
Thermoelectric property
Online Access:http://www.sciencedirect.com/science/article/pii/S2772834X21000191

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http://www.sciencedirect.com/science/article/pii/S2772834X21000191

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