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Jahn–Teller distortion in Sr(2)FeO(4): group-theoretical analysis and hybrid DFT calculations
We present theoretical justification for distorted Ruddlesden–Popper (RP) phases of the first-order by using hybrid density functional theory (DFT) calculations and group-theoretical analysis. We, thus, demonstrate the existence of the Jahn–Teller effect around an Fe[Formula: see text] ion in Sr[For...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10542785/ https://www.ncbi.nlm.nih.gov/pubmed/37777629 http://dx.doi.org/10.1038/s41598-023-43381-7 |