Calculated momentum dependence of Zhang-Rice states in transition metal oxides.
Calculated momentum dependence of Zhang-Rice states in transition metal oxides.
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DOI：
10.1103/physrevlett.100.066406
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发表时间：
2007-10
影响因子：
8.6
通讯作者：
Q. Yin;A. Gordienko;X. Wan;S. Savrasov
中科院分区：
文献类型：
--
作者：
Q. Yin;A. Gordienko;X. Wan;S. Savrasov
利用局域密度泛函理论和基于团簇精确对角化的动力学平均场理论，计算了几种Mott绝缘氧化物（包括未掺杂的高T（c）材料）的多体电子结构.最低占据电子态的色散与铜酸盐中的张-赖斯单线态有关，在更一般的情况下与二重态、三重态、四重态和五重态有关。我们的结果同意角分辨光电发射实验，包括减少的光谱权重的张赖斯带，因为它接近k=0。
Using a combination of local density functional theory and cluster exact diagonalization based dynamical mean field theory, we calculate many-body electronic structures of several Mott insulating oxides including undoped high T(c) materials. The dispersions of the lowest occupied electronic states are associated with the Zhang-Rice singlets in cuprates and with doublets, triplets, quadruplets, and quintets in more general cases. Our results agree with angle resolved photoemission experiments including the decrease of the spectral weight of the Zhang-Rice band as it approaches k=0.