We have re-examined the valence-band (VB) and core-level electronic structure of NiO by means of hard and soft x-ray photoemission spectroscopy (PES). The spectral weight of the lowest energy state found to be enhanced in the bulk sensitive Ni 2p core-level PES. A configuration-interaction model including the bound state screening has shown significant agreement with the core-level spectra, and the off and on-resonance VB spectra. These results identify the lowest energy state in core-level and VB-PES as the Zhang-Rice doublet bound state, consistent with the spin-fermion model and recent ab initio calculation with dynamical mean-field theory (LDA + DMFT).
Local correlations and hole doping in NiO: a dynamical mean field study
采用{ \it ab initio}能带结构方法和动力学平均场论方法研究了典型电荷转移绝缘体NiO的单粒子谱。与光电发射和逆光电发射光谱得到了很好的协议，为化学计量和空穴掺杂系统。尽管在价带顶部的Ni- $d$光谱权重较大，但发现掺杂空穴主要占据配体$p$轨道。此外，高空穴掺杂导致单粒子谱的显著重构，伴随着相关间隙的填充。
NiO: Correlated Bandstructure of a Charge-Transfer Insulator
采用{ \it ab initio}能带结构方法和动力学平均场论结合量子Monte-Carlo杂质求解器计算了典型电荷转移绝缘体NiO的能带结构.采用一个哈密顿量，其中包括Ni-d和O-p轨道，我们发现很好的协议，从角分辨光电子能谱确定的能带。这解决了固态理论中一个长期存在的问题。最值得注意的是，我们得到了低能Zhang-Rice带与强依赖于k的轨道特性的背景下，先前讨论的低能模型理论。
Role of on-site Coulomb energy and negative-charge transfer in a Dirac semi-metal NiTe$_2$
National Synchrotron Radiation Research Center（国家同步辐射研究中心）；Experimentelle Physik VII, Universität Würzburg（维尔茨堡大学实验物理第七研究所）；RIKEN SPring-8 Center（理化学研究所SPring-8中心）；Program on Key Materials, Academy of Innovative Semiconductor and Sustainable Manufacturing (AISSM), National Cheng Kung University（国立成功大学创新半导体与永续制造学院关键材料计划）；Department of Physics, National Cheng Kung University（国立成功大学物理系）；Taiwan Consortium of Emergent Crystalline Materials, National Science and Technology Council（国家科学及技术委员会台湾新兴晶体材料联盟）；The University of Tokyo（东京大学）；Center for Quantum Technology（量子技术中心）
