论文标题
在无限层镍超导体中单线孔掺杂状态的稳定
Stabilization of singlet hole-doped state in infinite-layer nickelate superconductors
论文作者
论文摘要
受到最近的X射线吸收光谱(XAS)和共振非弹性X射线散射(RIX)实验的动机,我们使用详细的杂质模型来探索(La,nd,pr)Nio $ _2 $的详细杂质探索父母化合物和掺杂状态的性质,包括ni-o _2 $,包括ni-$ 3 $ 3d $ 3D $ 3D $ 3D $ 3D $ 3D $ 3D $ 3D $ 3D $ 3D。 o- $ 2p $,nd- $ 5D $轨道。为了简单起见,并受到最近的电子结构计算的刺激,后者被正式地用在ND层中缺失O位点的对称轨道代替,形成了二维(2D)带与NI-$ 3D^9_ {9_ {Z^2} $状态的二维(2D)带。这种杂交推动了$ 3D^9_ {z^2} $频谱功能的主要部分,并通过几个EV上升,并使用可观的$ d^9_ {z^2} $和其他配置组件稳定了单元。对于母体化合物,我们发现ni- $ 3D^9_ {z^2} $的状态在光谱中分布在较大的能量范围上,并且不应用单个轨道能量来表示,如其他近似值所示。这与RIXS测量值在质上是一致的,显示Ni- $ 3D^9_ {Z^2} $ hole状态的广泛分布,尽管Ni-$ 3D^9_ {Z^2} $相关结构的形状比RIX数据重新诠释更为复杂。对于掺杂孔的系统,我们表明,添加这些其他成分仍然会导致具有单重线特征的能量最低的孔掺杂状态。
Motivated by the recent X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) experiments, we use a detailed impurity model to explore the nature of the parent compound and hole doped states of (La, Nd, Pr)NiO$_2$ by including the crystal field splitting, the Ni-$3d$ multiplet structure, and the hybridization between Ni-$3d$, O-$2p$, and Nd-$5d$ orbitals. For simplicity and stimulated by the recent electronic structure calculations, the latter are formally replaced with symmetric orbitals centered at the missing O sites in the Nd layer, forming a two-dimensional (2D) band strongly hybridizing with the Ni-$3d^9_{z^2}$ state. This hybridization pushes the main part of the $3d^9_{z^2}$ spectral function up in energy by several eV and stabilizes the singlet with considerable $d^9_{z^2}$ and other configurational components. For the parent compound, we find that states of Ni-$3d^9_{z^2}$ character spread over a large energy range in the spectra, and cannot and should not be represented by a single orbital energy, as suggested in other approximations. This is qualitatively consistent with the RIXS measurements showing a broad distribution of the Ni-$3d^9_{z^2}$ hole state, although the shape of the Ni-$3d^9_{z^2}$ related structure is much more complicated requiring reinterpretations of the RIXS data. For the hole-doped systems, we show that adding these additional ingredients can still result in the lowest-energy hole doped state having a singlet character.