DENSITY-FUNCTIONAL THEORY AND NIO PHOTOEMISSION SPECTRA
DENSITY-FUNCTIONAL THEORY AND NIO PHOTOEMISSION SPECTRA
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DOI：
10.1103/physrevb.48.16929
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发表时间：
1993-12-15
影响因子：
3.7
通讯作者：
SAWATZKY, GA
中科院分区：
文献类型：
--
作者：
ANISIMOV, VI;SOLOVYEV, IV;SAWATZKY, GA
将局域密度近似方法推广到具有强库仑关联的体系中，恢复了单电子势的不连续性.该方法是基于模型的哈密顿方法，并允许我们考虑到库仑和交换相互作用的非球形。由于没有可调参数，计算方案可视为第一原理方法。将该方法应用于NiO的光电子能谱（X射线光电子能谱）和韧致辐射等色谱的计算。
The generalization of the local-density-approximation method for the systems with strong Coulomb correlations is proposed, which restores the discontinuity in the one-electron potential as in the exact density functional. The method is based on the model-Hamiltonian approach and allows us to take into account the nonsphericity of the Coulomb and exchange interactions. The calculation scheme could be regarded as a first-principle method due to the absence of adjustable parameters. The method was applied to the calculation of the photoemission (x-ray photoemission spectroscopy) and bremsstrahlung isochromat spectra of NiO.