The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties

The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties

The functionals mBJ-LDA and mBJ-GGA result in high band gaps. BiGaO3 contains covalent bonds due to the mixing of O 2p states with the Bi and Ga s,p states. The Bi breadth PDOS was obviously less in the valence band region compared to Ga and O, with fewer peaks than there were for Ga and consequentl...

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Bibliographic Details
Main Authors: K. Bouferrache, L. Krache, M.A. Ghebouli, B. Ghebouli, Sameh Ibrahim Ahmed, M. Fatmi, T. Chihi, B. Gueridi
Format: Article
Language:English
Published: Elsevier 2022-12-01
Series:Chemical Physics Impact
Subjects:
Band gaps
mBJ-LDA
mBJ-GGA
BiGaO3
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022422000482

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http://www.sciencedirect.com/science/article/pii/S2667022422000482

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