论文标题
无限层NDNIO2电子结构的掺杂依赖性
Doping dependence of electronic structure of infinite-layer NdNiO2
论文作者
论文摘要
我们通过密度功能理论和动态平均场理论研究了孔掺杂时镍超导体NDNIO2的电子结构。我们证明了由NI-3DX2-Y2轨道形成的强相关状态在ND-5D和NI-3DZ2轨道引起的强烈相关状态之间的强烈固有杂交，从而产生了触发价相关的金属作为正常状态的NDNIO2的正常状态。在轻度掺杂的化合物中，洪德的规则似乎在多轨道物理学上起着主导作用，而其效果通过提高掺杂水平逐渐降低。至关重要的是，孔掺杂会导致对NI-3D轨道的复杂作用，例如在轻度掺杂水平上电子占用的非单调变化，以及在过度型状态下的翻转轨道构型。另外，我们还以不同的掺杂水平绘制了费米表面的拓扑结构。这些发现使一个首选的窗口窥视电子配对和超导性。
We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means of density-functional theory and dynamical mean-field theory. We demonstrate the strong intrinsic hybridization between strongly correlated states formed by Ni-3dx2-y2 orbital and itinerant electrons due to Nd-5d and Ni-3dz2 orbitals, producing a valence-fluctuating correlated metal as the normal state of hole-doped NdNiO2. The Hund's rule appears to play a dominating role on multi-orbital physics in the lightly doped compound, while its effect is gradually reduced by increasing the doping level. Crucially, the hole-doping leads to intricate effects on Ni-3d orbitals, such as a non-monotonic change of electron occupation in lightly doped level, and a flipping orbital configuration in the overdoped regime. Additionaly, we also map out the topology of Fermi surface at different doping levels. These findings render a preferred window to peek into electron pairing and superconductivity.
