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arXiv · 2207.14137

Electronic interaction $U_{pp}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO$_2$ and TiO$_2$

Robinson Outerovitch·Bernard Amadon
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Abstract

We carry out a detailed study of the role of electronic interaction on $p$ oxygen orbitals in a Mott insulator oxide (UO$_2$) and a charge transfer oxide (TiO$_2$). First, we calculate values of effective interactions \Uff, \Upp{} and $U_{fp}$ in UO$_2$ and \Udd{}, \Upp{} and $U_{dp}$ in TiO$_2$. Second, we analyze the role of electronic interactions \Upp{} on $p$ orbitals of oxygen in spectral and structural properties. Finally, we show that this role depends strongly on the definition of correlated orbitals and that using Wannier functions leads to more physical results for spectral and structural properties.

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Robinson Outerovitch, Bernard Amadon. 2022-07-28. Electronic interaction $U_{pp}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO$_2$ and TiO$_2$. https://doi.org/10.1103/physrevb.107.235126

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