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arXiv 1006.4493cond-mat.str-elcond-mat.mtrl-sci
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强掺杂Na $_x$ CoO $_2$中的非局域电子关联

Considerable non-local electronic correlations in strongly doped Na$_x$CoO$_2$

Christoph Piefke, Lewin Boehnke, Antoine Georges, Frank Lechermann

摘要:

采用密度泛函理论和旋转不变从玻色子(RISB)方法相结合的元胞团簇方法,研究了钴酸钠体系中令人困惑的电子关联效应.因此,现实的非局部相关性描述在短程制度有限库仑相互作用的基础上挫折三角形晶格。局部Hubbard U足以模拟具有掺杂x的总平面内磁性行为,即在中间掺杂处的反铁磁相关性和在x>3/4以上的铁磁有序的开始,其中混合相为0.62<x<3/4。重要的洞察力,从而提供了从RISB框架检索的本地集群多重的职业。在实验验证的有效kagomé晶格上具有额外的位点间库仑排斥V的x $\ge$ 2/3掺杂制度的扩展建模允许考虑相关的电荷排序物理。因此,在x $\sim$ 3/4处可以识别出具有小准粒子重量和最大面内磁化率的波动电荷密度波状态,这正是磁有序开始的地方。

英文摘要:

The puzzling electronic correlation effects in the sodium cobaltate system are studied by means of the combination of density functional theory and the rotationally invariant slave boson (RISB) method in a cellular-cluster approach. Realistic non-local correlations are hence described in the short-range regime for finite Coulomb interactions on the underlying frustrated triangular lattice. A local Hubbard U is sufficient to model the gross in-plane magnetic behavior with doping x, namely antiferromagnetic correlations at intermediate doping and the onset of ferromagnetic order above x>3/4 with a mixed phase for 0.62<x<3/4. Important insight is thereby provided by the occupations of local cluster multiplets retrieved from the RISB framework. The extended modeling of the x$\ge$2/3 doping regime with an additional inter-site Coulomb repulsion V on an experimentally verified effective kagomé lattice allows to account for relevant charge-ordering physics. Therewith a fluctuating charge-density-wave state with small quasiparticle weight and a maximum in-plane magnetic susceptibility may be identified at x$\sim$3/4, just where the magnetic ordering sets in.

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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