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arXiv 1107.3772cond-mat.str-el
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Cu中Co的多轨道近藤物理

Multi-orbital Kondo physics of Co in Cu hosts

Brigitte Surer, Matthias Troyer, Philipp Werner, Andreas M. Läuchli, Tim O. Wehling, Aljoscha Wilhelm, Alexander I. Lichtenstein

摘要:

我们调查的电子结构的钴原子在铜表面和铜主机相结合的密度泛函计算与数值精确的连续时间量子Monte Carlo处理的五轨道杂质问题。在这两种情况下,我们发现所有五个钴$d$ -轨道的态密度的低能量共振。相应的自能表明在低温下费米液体状态的形成。我们的计算产生的特征能量尺度-近藤温度-这两个系统与实验吻合良好。我们量化的两种几何形状的电荷波动,并建议在铜钴必须描述的安德森杂质模型,而不是由一个模型假设冻结杂质价在低能量。我们表明,波动的轨道自由度是至关重要的解释近藤温度在我们的计算和实验中测量。

英文摘要:

We investigate the electronic structure of cobalt atoms on a copper surface and in a copper host by combining density functional calculations with a numerically exact continuous-time quantum Monte Carlo treatment of the five-orbital impurity problem. In both cases we find low energy resonances in the density of states of all five Co $d$-orbitals. The corresponding self-energies indicate the formation of a Fermi liquid state at low temperatures. Our calculations yield the characteristic energy scale -- the Kondo temperature -- for both systems in good agreement with experiments. We quantify the charge fluctuations in both geometries and suggest that Co in Cu must be described by an Anderson impurity model rather than by a model assuming frozen impurity valency at low energies. We show that fluctuations of the orbital degrees of freedom are crucial for explaining the Kondo temperatures obtained in our calculations and measured in experiments.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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