Theory of the sp–d coupling of transition metal impurities with free carriers in ZnO
Abstract The $$s,p{-}d$$ s , p - d exchange coupling between the spins of band carriers and of transition metal (TM) dopants ranging from Ti to Cu in ZnO is studied within the density functional theory. The $$+U$$ + U corrections are included to reproduce the experimental ZnO band gap and the dopant...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2021-02-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-83258-1 |