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Electronic Structure Investigation of 12442 Iron-Based Superconductors Based on Block-Layer Model



Author(s)

Jianan Bian, Xinyuan Jiang, Yuchen Zou and Yiming Yu

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DOI:10.17265/2161-6221/2024.1-3.004

School of Science, Jiliang University, Hangzhou 310018, China

Superconducting transition temperature (T_c), as a crucial parameter, exploring its relationship with various macroscopic and microscopic factors helps to understand the mechanism of high-temperature superconductivity from multiple perspectives, aiding in a multidimensional comprehension of high-temperature superconductivity mechanisms. Drawing inspiration from the block-layer structure models of cuprate superconductors, we computationally investigated the interlayer interaction energies in the 12442-type iron-based superconducting materials AkCa₂Fe₄As₄F₂ (Ak = K, Rb, Cs) systems based on the block-layer model and explored their relationship with T_c. We observed that an increase in interlayer combinative energy leads to a decrease in T_c, while conversely, a decrease in interlayer combination energy results in an increase in Tc. Further, we found that the contribution of the Fe 3d band structure, especially the 3dz² orbital, to charge transfer is significant.

Block-layer structural mode, iron-based superconductor, combinative energy, superconducting transition temperature.