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...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-12-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022422000482 |