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

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 $U_{f p}$ in UO $_{2}$ and \Udd{}, \Upp{} and $U_{d p}$ 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.

Electronic interaction $U_{p p}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO $_{2}$ and TiO $_{2}$

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Electronic interaction $U_{p p}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO $_{2}$ and TiO $_{2}$

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Electronic interaction UppUpp​ on oxygen pp orbitals in oxides: Role of correlated orbitals on the example of UO22​ and TiO22​

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Electronic interaction UppUpp​ on oxygen pp orbitals in oxides: Role of correlated orbitals on the example of UO22​ and TiO22​

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Electronic interaction $U_{p p}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO $_{2}$ and TiO $_{2}$

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Electronic interaction $U_{p p}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO $_{2}$ and TiO $_{2}$

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