论文标题
旋转密度，电荷和债券 - 特性波不稳定性在孔掺杂的无限层中$ r $ $ nio $ _2 $
Spin-density, charge- and bond-disproportionation wave instability in hole-doped infinite-layer $R$NiO$_2$
论文作者
论文摘要
使用\ emph {ab intio}频带结构方法和DFT+动态均值场理论方法，我们探索了在孔掺杂的无限层镍镍的Ni-O平面中旋转和电荷条的形成，$ r $ r $ nio $ _2 $。我们的结果表明，$ C $ -Type $（110）$旋转状态具有显着的不稳定性，其晶格未置于旋转密度，电荷和债券分配条纹阶段的形成，并伴随着平面“ breaththing'' - 类似于晶体结构的扭曲。我们的作品全面描述了竞争性的电荷和旋转条纹状态，并在掺杂时可能会感到不同的条纹模式。这表明旋转条带状态可能是由强磁相关性引起的（与晶格畸变），这在理解孔掺杂的分层镍的异常特性方面起着关键作用。
Using \emph{ab initio} band structure methods and DFT+dynamical mean-field theory approach we explore the possible formation of spin and charge stripes in the Ni-O plane of hole-doped infinite-layer nickelates, $R$NiO$_2$. Our results reveal a remarkable instability of the $C$-type $(110)$ spin state with undistorted lattice towards the formation of the spin-density, charge- and bond-disproportionation stripe phases accompanied by in-plane``breathing''-like distortions of the crystal structure. Our work gives a comprehensive picture of competing charge and spin stripe states, with possible frustration of different stripe patterns upon doping. It suggests that the spin and charge stripe state likely arises from strong magnetic correlations (with concomitant lattice distortions), which play a key role for understanding the anomalous properties of hole-doped layered nickelates.
