论文标题
氧化$ p $ p $ orbitals在氧化物中的电子交互$ u_ {pp} $：在uo $ _2 $和tio $ _2 $的示例中相关轨道的角色
Electronic interaction $U_{pp}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO$_2$ and TiO$_2$
论文作者
论文摘要
我们对电子交互作用在$ p $氧轨道上的作用（UO $ _2 $）和电荷转移氧化物（Tio $ _2 $）进行了详细研究。首先，我们计算有效交互的值\ uff，\ upp {}和$ u_ {fp} $ in UO $ _2 $和\ udd {}，\ upp {}和$ u_ {dp} $ in tio $ _2 $。其次，我们分析了电子相互作用\ upp {}在光谱和结构特性中氧气$ p $轨道上的作用。最后，我们表明，这种作用在很大程度上取决于相关轨道的定义，并且使用Wannier功能会导致光谱和结构特性的更多物理结果。
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.
