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arXiv 1209.4466cond-mat.str-elcond-mat.supr-con
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揭示相关有机导体的微观本质:kappa-(BEDT-TTF)2Cu[N(CN)2] BrxCl1-x的情况

Unveiling the microscopic nature of correlated organic conductors: the case of kappa-(BEDT-TTF)2Cu[N(CN)2]BrxCl1-x

Johannes Ferber, Kateryna Foyevtsova, Harald O. Jeschke, Roser Valenti

摘要:

一些有机导体显示出多种令人兴奋的性质,如莫特绝缘行为,自旋液体,反铁磁性,坏金属或非常规超导性,这些都是由温度,压力或化学取代的微小变化控制的。虽然这样的行为可能是技术相关的功能开关,其微观起源的充分理解仍然缺乏,并构成了凝聚态物理的挑战,因为这些阶段可能是电子相关的表现。在这里,我们确定从第一性原理的微观性质的电子相在家庭的有机系统kappa-(ET)2Cu[N(CN)2] BrxCl 1-x的密度泛函理论计算和动力学平均场论方法相结合,在一个新的形式适用于有机系统。通过计算光谱和光学性质,我们能够解开这些材料中的各种光学跃迁的起源,并证明相关性是负责相关功能。值得注意的是,虽然一些转换固有地受到相关性的影响,但其他转换则完全不相关。我们讨论了这些材料的相图的结果。

英文摘要:

A few organic conductors show a diversity of exciting properties like Mott insulating behaviour, spin liquid, antiferromagnetism, bad metal or unconventional superconductivity controlled by small changes in temperature, pressure or chemical substitution. While such a behaviour can be technologically relevant for functional switches, a full understanding of its microscopic origin is still lacking and poses a challenge in condensed matter physics since these phases may be a manifestation of electronic correlation. Here we determine from first principles the microscopic nature of the electronic phases in the family of organic systems kappa-(ET)2Cu[N(CN)2]BrxCl1-x by a combination of density functional theory calculations and the dynamical mean field theory approach in a new form adapted for organic systems. By computing spectral and optical properties we are able to disentangle the origin of the various optical transitions in these materials and prove that correlations are responsible for relevant features. Remarkably, while some transitions are inherently affected by correlations, others are completely uncorrelated. We discuss the consequences of our findings for the phase diagram in these materials.

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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