Alkali metal-substituted bismuth-based perovskite compounds: A DFT study

Alkali metal-substituted bismuth-based perovskite compounds: A DFT study

In this study, we have performed density functional theory based calculations to investigate the effect of alkali substituents M on the structure and electronic properties of (Bi0.5M0.5)TiO3 compounds with M ¼ Li, Na and K. When the ionic radius of the substituting M cation increases, the correspo...

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Bibliographic Details
Main Authors: Nguyen, Hoang Linh, Nguyen, Hoang Tuan, Dang, Duc Dung, Phung, Quoc Bao, Bach, Thanh Cong, Le, Thi Hai Thanh
Format: Article
Language:English
Published: Elsevier 2019
Subjects:
Bismuth e based perovskite
Alkali metals
Density functional theory
O-vacancies
Photocatalyst
Online Access:http://repository.vnu.edu.vn/handle/VNU_123/67691
https://doi.org/10.1016/j.jsamd.2019.06.005
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Institution: Vietnam National University, Hanoi
Language: English

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http://repository.vnu.edu.vn/handle/VNU_123/67691
https://doi.org/10.1016/j.jsamd.2019.06.005

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