作为NiO的强关联半导体的能带结构一直是许多争论的对象[PRL 103，036404（2009）; PRL 102，226401（2009）]。大多数作者，使用计算技术远远超出了简单的密度泛函理论和近似GGA或LDA，声称带隙约为4.0 eV，导带是Ni-3d的性质。因此，他们似乎忘记了电子能量损失谱和非弹性X射线散射的结果，两者都能够确定电子跃迁只有约1.0 eV的光学禁止Ni-3d带。此外，Ni++自旋翻转能量的简单原子计算表明，在4.0 eV的Ni-3d带是不可能的。为了解决这个问题，我们用PRB 78，125116（2008）中非常成功的技术计算了NiO。结果表明，在4.0 eV处的带是光学可达的，并且由激发原子态组成，而不是Ni-3d。除此之外，我们还发现了一个窄的Ni-3d带在约1.0 eV。为了再次证实我们的程序，我们还计算了MnO，并获得了上述良好计算和实验的标准结果。
英文摘要：
The band structure of a strongly correlated semiconductor as NiO has been the object of much debate [PRL 103, 036404 (2009); PRL 102, 226401 (2009)]. Most authors, using computational techniques well beyond the simple density functional theory and the approximations GGA or LDA, claim that the band gap is about 4.0 eV and that the conduction band is of Ni-3d nature. Thus they seem to forget the results of electron energy-loss spectroscopy and inelastic x-ray scattering, both able to determine electronic transitions of only about 1.0 eV to an optically forbidden Ni-3d band. Further, a simple atomic calculation of the Ni++ spin flip energy demonstrates that a Ni-3d band at 4.0 eV is impossible. To set the issue straight, we calculated NiO with the very successful technique of PRB 78, 125116 (2008). It turns out that a band at 4.0 eV is optically accessible and made of excited atomic states, not Ni-3d. Aside from that, we also found a narrow Ni-3d band at about 1.0 eV. To confirm our procedures once again, we also calculated MnO and obtained the standard results of the good calculations as those cited above, and of experiment.
Niobium's intrinsic coherence length and penetration depth revisited using low-energy muon spin spectroscopy and secondary-ion mass spectrometry
TRIUMF（特利昂夫实验室）；University of Victoria（维多利亚大学）；Virginia Polytechnic Institute and State University（弗吉尼亚理工大学）；Pacific Northwest National Laboratory（太平洋西北国家实验室）；Thomas Jefferson National Accelerator Facility（托马斯·杰斐逊国家加速器设施）；Paul Scherrer Institute（保罗谢尔研究所）
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。
Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
Zero Indirect Band Gap and Flat Bands in a Niobium Oxyiodide Cluster Material
Institute for Physical and Theoretical Chemistry, Eberhard Karls Universität Tübingen（蒂宾根大学物理与理论化学研究所）；Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague（布拉格捷克理工大学核科学与物理工程学院）
