亚铁磁四重钙钛矿CuCu$_3$Fe$_2$Re$_2$O$_{12}$中的高关联电子态
Highly correlated electronic state in a ferrimagnetic quadruple perovskite CuCu$_3$Fe$_2$Re$_2$O$_{12}$
AI总结：
针对新合成的四重钙钛矿CuCu$_3$Fe$_2$Re$_2$O$_{12}$的异常电子特性，采用DFT+DMFT方法揭示其强关联电子效应，得到与实验更吻合的电子比热与磁性能结果。
摘要：
近期合成的四重钙钛矿CuCu$_3$Fe$_2$Re$_2$O$_{12}$具有强铁磁性和包括增强电子比热在内的异常电子特性。第一性原理电子结构方法的应用明确表明多体效应在该化合物中十分重要。CuCu$_3$Fe$_2$Re$_2$O$_{12}$在DFT+U方法中是半金属亚铁磁体，而在密度泛函理论（DFT）结合动力学平均场理论（DMFT）的计算中表现为金属。强关联导致电子谱重整化，并在费米能级附近形成非相干态。DFT+DMFT方法得到的电子比热和磁性能，比其他能带结构技术得出的结果与现有实验数据吻合度更高。
英文摘要：
Recently synthesized quadruple perovskite CuCu$_3$Fe$_2$Re$_2$O$_{12}$ possesses strong ferromagnetism and unusual electron properties, including enhanced electronic specific heat. Application of the first principles electronic structure approaches unambiguously shows importance of the many-body effects in this compound. While CuCu$_3$Fe$_2$Re$_2$O$_{12}$ is half-metallic ferrimagnet in the DFT+U method, in the density functional theory (DFT) combined with the dynamical mean-field theory (DMFT) it appears to be a metal. Strong correlations lead to a renormalization of electronic spectrum and formation of incoherent states close to the Fermi level. Electronic specific heat and magnetic properties obtained in the DFT+DMFT approach are in better agreement with available experimental data than derived by other band structure techniques.
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