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Multiplets Matter: The Electronic Structure of Rare-Earth Semiconductors and Semimetals

机译:多重态:稀土半导体的电子结构   和semimetals

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摘要

We demonstrate that a theoretical framework fully incorporating intra-atomiccorrelations and multiplet structure of the localized 4f states is required inorder to capture the essential physics of rare-earth semiconductors andsemimetals. We focus in particular on the rare-earth semimetal erbium arsenide(ErAs), for which effective one-electron approaches fail to provide aconsistent picture of both high and low-energy electronic states. We treat themany-body states of the Er 4f shell within an atomic approximation in theframework of dynamical mean-field theory. Our results for the magnetic-fielddependence of the 4f local moment, the influence of multiplets on thephotoemission spectrum, and the exchange splitting of the Fermi surface pocketsas measured from Shubnikov-de Haas oscillations, are found to be in goodagreement with experimental results.
机译:我们证明,为了捕获稀土半导体和半金属的基本物理特性,需要完全结合原子内相关性和局部4f态的多重结构的理论框架。我们特别关注稀土半金属砷化砷(ErAs),因为有效的单电子方法无法提供高能和低能电子态的一致图像。我们在动力学平均场理论的框架内以原子近似的方式对待Er 4f壳的多体态。我们从Shubnikov-de Haas振荡测量到的关于4f局部矩的磁场依赖性,多重峰对光发射光谱的影响以及费米表面囊的交换分裂的结果与实验结果非常吻合。

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