用含有非球对称修正的FP LMTO和LDA +UDFT,LDA +USIC研究了NiO的电子结构 ,发现由于非球对称势场的引入 ,导致了占据的 3d轨道eg 分量的轨道有序化 .结果表明在这一类复杂的强关联电子中 ,原子球内非球对称性多极势场对电子结构的影响已经比较明显 :除了上述的轨道有序化以外 ,eg 分量的位置下移 ,宽度明显变窄 ,呈现局域化的趋势 ;两种不同LDA +U方法计算得出的电荷转移能隙分别为 3 37eV(DFT)和 2 5eV(SIC) .同时发现在NiO中 ,上、下Hubbard带实际上是由占据的和非占据的 3deg 轨道构成 ,3dt2g轨道和O 2p轨道的杂化带具有较大的带宽 ,因而也具有一定的巡游特性 .结果表明在NiO中有特征明显的 3d电子轨道有序化 .通过研究得出结论 :在NiO这一类体系的电子结构计算中 ,势场的非球对称性部分和球间区势场的作用 ,以及轨道极化等因素都应该恰当地处理 The electron structures of NiO were studied by using FP LMTO and LDA + UDFT with aspheric symmetry correction and LDA + USIC. The orbital ordering of the eg component of the occupied 3d orbit due to the introduction of an asymmetric potential field was observed. The results show that In this kind of complex strong associated electron, the influence of the non-spherical symmetric multipolar potential in the atomosphere on the electronic structure has been obvious: in addition to the above orbital ordering, the position of the eg component moves downwards and the width is obviously changed Narrow, showing the trend of localization; calculated by two different LDA + U charge transfer energy gap were 377eV (DFT) and 25eV (SIC). Also found in the NiO, the upper and lower Hubbard with the actual Is composed of occupied and non-occupied 3deg orbitals, and the hybrid band of 3dt2g orbitals and O 2p orbitals has a large bandwidth and therefore has certain cruising characteristics.The results show that there are obvious 3d electron orbitals in NiO It is concluded from the research that in the calculation of the electronic structure of NiO system, the non-spherical symmetry of the potential field, the action of the potential field in the sphere and the orbital polarization should all be properly handled