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arXiv 1402.3181cond-mat.str-el
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五轨道Anderson杂质模型的电子激发谱:从原子极限到巡游原子磁性

Electronic excitation spectra of the five-orbital Anderson impurity model: From the atomic limit to itinerant atomic magnetism

Li Huang, Tim O. Wehling, Philipp Werner

摘要:

利用连续时间量子MonteCarlo方法、精确对角化方法和Hartree-Fock方法研究了五轨道Anderson杂质模型中库仑相互作用的竞争和杂化效应.系统地研究了杂质占据数$N \approx 6$的电子激发光谱和热力学基态性质与杂化强度和库仑相互作用形式的关系。随着杂交强度的增加,近藤共振出现,加宽,并与一些上部和下部的哈伯德峰合并。伴随着,在杂质位点处的电荷波动增加。与单轨道模型相反,一些原子多重峰和交换分裂卫星尽管存在强烈的电荷波动。我们发现,洪德的耦合导致一个国家,其特点是作为一个巡回的单原子磁铁。随着填充的增加,磁矩减小,但自旋冻结现象持续到$N\approx 8$。当杂化较弱时,原子电离峰的位置对杂质在位能量的移动相当敏感。这允许在电子激发光谱中区分原子电离峰与准粒子峰或卫星。在方法方面,我们表明,从Monte Carlo和精确的对角化计算得到的光谱之间的比较是可能的,如果适当调整的电荷波动。

英文摘要:

We study the competition of Coulomb interaction and hybridization effects in the five-orbital Anderson impurity model by means of continuous time quantum Monte Carlo, exact diagonalization, and Hartree Fock calculations. The dependence of the electronic excitation spectra and thermodynamic ground state properties on hybridization strength and the form of the Coulomb interaction is systematically investigated for impurity occupation number $N \approx 6$. With increasing hybridization strength, a Kondo resonance emerges, broadens and merges with some of the upper and lower Hubbard peaks. Concomitantly, there is an increase of charge fluctuations at the impurity site. In contrast to the single orbital model, some atomic multiplet peaks and exchange split satellites persist despite strong charge fluctuations. We find that Hund's coupling leads to a state that may be characterized as an itinerant single atom magnet. As the filling is increased, the magnetic moment decreases, but the spin freezing phenomenon persists up to $N\approx 8$. When the hybridization is weak, the positions of atomic ionization peaks are rather sensitive to shifts of the impurity on-site energies. This allows to distinguish atomic ionization peaks from quasiparticle peaks or satellites in the electronic excitation spectra. On the methodological side we show that a comparison between the spectra obtained from Monte Carlo and exact diagonalization calculations is possible if the charge fluctuations are properly adjusted.

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