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The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations
The crystal symmetries, electronic structures, and magnetic properties of metal–organic VNU-15 frameworks (VNU = Vietnam National University) were investigated using density functional calculations (DFT) with an on-site Coulomb repulsion approximation, U(eff), of 4.30 eV, determined via the linear r...
Autores principales: | Dang, Diem Thi-Xuan, Dong, Hieu Cao, Kawazoe, Yoshiyuki, Kuo, Jer-Lai, Nguyen-Manh, Duc |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9056818/ https://www.ncbi.nlm.nih.gov/pubmed/35514422 http://dx.doi.org/10.1039/d0ra05865c |
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