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arXiv 2209.04776cond-mat.supr-con
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铁基超导体的相关校正能带拓扑和拓扑表面态

Correlation-corrected band topology and topological surface states in iron-based superconductors

Xiaobo Ma, Guangwei Wang, Rui Liu, Tianye Yu, Yiran Peng, Pengyu Zheng, Zhiping Yin

摘要:

铁基超导体为研究拓扑超导性和马约拉纳费米子提供了一个理想的平台。本文采用密度泛函理论和动力学平均场论相结合的方法,对铁基超导体的能带拓扑和拓扑表面态进行了全面的研究.我们发现Fe 3d电子的强电子关联在决定铁基超导体的能带拓扑和拓扑表面态中起着至关重要的作用。电子关联不仅强烈地重整化了Fe 3d电子的带宽,而且使Fe 3d和As/Se p电子的带位发生了移动.电子关联使得DFT计算的铁基超导体的拓扑表面态更接近费米能级,这对于实现拓扑超导表面态和观测Majorana零模以及实现量子计算等实际应用至关重要。更重要的是,电子关联可以改变超导体的能带拓扑,使一些铁基超导体具有拓扑非平凡的表面态,而在密度泛函理论计算中,这些铁基超导体只有平凡的能带拓扑,没有拓扑表面态。我们的论文表明,它是重要的,以准确地确定铁基超导体和其他强关联材料的能带拓扑结构和拓扑表面状态,考虑电子关联效应。

英文摘要:

Iron-based superconductors offer an ideal platform for studying topological superconductivity and Majorana fermions. In this paper, we carry out a comprehensive study of the band topology and topological surface states of a number of iron-based superconductors using a combination of density functional theory (DFT) and dynamical mean field theory. We find that the strong electronic correlation of Fe 3d electrons plays a crucial role in determining the band topology and topological surface states of iron-based superconductors. Electronic correlation not only strongly renormalizes the bandwidth of Fe 3d electrons, but also shifts the band positions of both Fe 3d and As/Se p electrons. As a result, electronic correlation moves the DFT-calculated topological surface states of many iron-based superconductors much closer to the Fermi level, which is crucial for realizing topological superconducting surface states and observing Majorana zero modes as well as achieving practical applications, such as quantum computation. More importantly, electronic correlation can change the band topology and make some iron-based superconductors topologically nontrivial with topological surface states whereas they have trivial band topology and no topological surface states in DFT calculations. Our paper demonstrates that it is important to take into account electronic correlation effects in order to accurately determine the band topology and topological surface states of iron-based superconductors and other strongly correlated 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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