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- W4288804173 abstract "We carry out a detailed study of the role of electronic interaction on $p$ oxygen orbitals in Mott insulators oxides and charge transfer oxide using UO$_2$ and TiO$_2$ as prototypical systems. First, we calculate values of effective interactions $U_{ff}$, $U_{pp}$ and $U_{fp}$ in UO$_2$ and $U_{dd}$, $U_{pp}$ and $U_{dp}$ in TiO$_2$. Second, we analyse the role of electronic interactions $U_{pp}$ on $p$ orbitals of oxygen on spectral and structural properties. Finally, we show that this role depends strongly on the definition of correlated orbitals and that using Wannier functions lead to more physical results for spectral and structural properties." @default.
- W4288804173 created "2022-07-30" @default.
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- W4288804173 date "2022-07-28" @default.
- W4288804173 modified "2023-09-29" @default.
- W4288804173 title "Electronic interaction $U_{pp}$ on oxygen $p$ orbitals in oxides: exemples of UO$_2$ and TiO$_2$, and role of correlated orbitals" @default.
- W4288804173 doi "https://doi.org/10.48550/arxiv.2207.14137" @default.
- W4288804173 hasPublicationYear "2022" @default.
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