CLUSTER CALCULATION OF OXYGEN K-EDGE ELECTRON-ENERGY-LOSS NEAR-EDGE STRUCTURE OF NIO
CLUSTER CALCULATION OF OXYGEN K-EDGE ELECTRON-ENERGY-LOSS NEAR-EDGE STRUCTURE OF NIO
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NIO氧K边电子能量损失近边结构的团簇计算
DOI：
10.1103/physrevb.58.9693
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发表时间：
1998
影响因子：
3.7
通讯作者：
I. Tanaka
中科院分区：
文献类型：
--
作者：
Hideyuki Kanda;M. Yoshiya;F. Oba;K. Ogasawara;H. Adachi;I. Tanaka
NiO的第一性原理分子轨道计算是使用一个模型集群，其中包括一个半填充的核心孔。O K边电子能量损失近边结构的主要特点，高达20 eV以上的边缘是令人满意的再现简单地采取O 2p的部分态密度作为一个理论谱。从原子轨道间相互作用的角度对实验光谱中出现的四个峰进行了解释。与以前的多次散射计算相反，我们发现在这个能量范围内的主要特征是在一个较小的范围内确定的，即两个镍壳。
A first-principles molecular orbital calculation of NiO is made using a model cluster that includes a half-filled core hole. Major features of O K-edge electron energy loss near-edge structure up to 20 eV above the edge are satisfactorily reproduced simply by taking the O 2p partial density of states as a theoretical spectrum. Four peaks appeared in the experimental spectrum are well interpreted from the viewpoint of interactions among atomic orbital. Contrary to the previous multiple-scattering calculations, we found the major features in this energy range are determined within a smaller range, ie, two Ni shells.