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First principles study for band engineering of KNbO(3) with 3d transition metal substitution
First principles calculations in the framework of density functional theory (DFT) were performed to tune the electronic structures of wide gap KNbO(3) through 3d transition metal substitution, using PBE and HSE06 functionals for the exchange correlation potentials. While PBE functionals are suitable...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9061214/ https://www.ncbi.nlm.nih.gov/pubmed/35519973 http://dx.doi.org/10.1039/c9ra00289h |