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arXiv 1408.4852cond-mat.str-elcond-mat.mtrl-sci
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Rh和Ir氟化物中的$J_{eff}=1/2$ Mott绝缘态

$J_{eff}=1/2$ Mott Insulating State in Rh and Ir Fluorides

Turan Birol, Kristjan Haule

摘要:

发现新的过渡金属化合物与大自旋轨道耦合(SOC)共存的强电子-电子之间的相关性的$d$电子是必不可少的理解的物理,出现从这两个效应的相互作用。在这项研究中,我们预测了一类新的$J_{eff}=1/2$莫特绝缘体在一个家庭的氟化物,以前合成,但没有广泛的特点。在全电子密度泛函理论+动力学平均场论(DFT+DMFT)水平上的第一性原理计算表明,这些化合物具有大的Mott能隙,其中一些化合物表现出前所未有的接近理想的$SU(2)$对称$J_{eff}=1/2$极限的性质.

英文摘要:

Discovery of new transition metal compounds with large spin orbit coupling (SOC) coexisting with strong electron-electron correlation among the $d$ electrons is essential for understanding the physics that emerges from the interplay of these two effects. In this study, we predict a novel class of $J_{eff}=1/2$ Mott insulators in a family of fluoride compounds that are previously synthesized, but not characterized extensively. First principles calculations in the level of all electron Density Functional Theory + Dynamical Mean Field Theory (DFT+DMFT) indicate that these compounds have large Mott gaps and some of them exhibit unprecedented proximity to the ideal, $SU(2)$ symmetric $J_{eff}=1/2$ limit.

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