Tang: Stability and magnetism of vacancy in NiO: A GGA+U study. The European Physical Journal B - Condensed Matter and Complex Systems 64, 153 (2008).Stability and magnetism of vacancy in NiO: A GGA+U study[J] . W. -B. Zhang,N. Yu,W. -Y. Yu,B. -Y. Tang.The European ...
1.2. NiO 的 DFT+U的电子结构 1.2.1. 研究背景 对于过渡族金属元素主要是3d族,当然也包括4d,5d族,和稀土元素,主要是镧系;这些元素形成的合金或者化合物中,由于存在d电子或f电子,而这两种电子都是强关联电子,在某些时候,传统的DFT没法描述,也就是LDA或GGA计算的结果是不对的,其主要表现在带隙的大小上。产生...
问题如题所示，采用GGA+U的方法计算了氧化镍（111）面的DOS图，但是费米能级直接穿过去了，呈现出了...
Dielectric constant of NiO and LDA+U The local density approximation (LDA) and generalized gradient approximations (GGA) of density functional theory systematically overestimate the electronic polarizability of materials. We calculate the dielectric constant of NiO by the d... L Ye,N Luo,L Peng,....
Motivated by relevance to Ni metal oxidation, electronic and ionic transport properties of bulk NiO were calculated from first principles with the GGA+U formalism. The calculations suggest that bulk NiO is a p-type oxide with Ni vacancies as the majority defect and hole donating species, consisten...
initial spin设置为0？
Our results calculated by the LDA+U method which are in better agreement with the experiment show a significant improvement compared to the GGA approximation. The result shows that our method for calculating U parameter can be considered as a satisfactory method to study a strongly correlated ...
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the GGA yields the local moment on Ni to be significantly smaller with values of ~0.52 and ~0.35μBin the FM and AFM phases, respectively16. [The SCAN values are only recovered when a large Hubbard U of 8(5) eV for Nd(Ni) is used16.] A previous SCAN-based calculation26finds a red...
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