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Block-layer model for intergrowth structures

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Abstract

Lattice match and charge transfer between distinct block layers (BLs) play an important role in the formation of an intergrowth structure. Herein we propose a simple BL model addressing the different roles of the lattice match and the charge transfer. Inter-BL charge transfer lowers the internal energy, while lattice match minimizes the elastic energy, both of which together make the intergrowth structure stabilized. The model is able to reproduce the lattice parameters precisely for complex iron-based superconductors with intergrowth structures. The elastic energy and the charge-transfer energy are evaluated with assistance of the first-principles calculations. This work rationalizes the basic principles of BL design for intergrowth structures, which can be utilized not only for finding new superconducting materials but also for investigating other layered materials with various functionalities.

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Acknowledgements

This work is supported by the National Key Research and Development Program of China (No. 2017YFA0303002), the National Natural Science Foundation of China (No. 12050003), and the Fundamental Research Funds for the Central Universities of China.

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Author notes

  1. Zhicheng Wang

    Present address: Department of Physics, Boston College, Chestnut Hill, MA, 02467, USA

Authors and Affiliations

  1. Department of Physics, Zhejiang Province Key Laboratory of Quantum Technology and Devices, Interdisciplinary Center for Quantum Information, and State Key Lab of Silicon Materials, Zhejiang University, Hangzhou, 310027, China

    Zhicheng Wang, Siqi Wu, Liangwen Ji & Guanghan Cao

  2. Collaborative Innovation Centre of Advanced Microstructures, Nanjing University, Nanjing, 210093, China

    Guanghan Cao

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  1. Zhicheng Wang
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  2. Siqi Wu
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Correspondence to Guanghan Cao.

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Wang, Z., Wu, S., Ji, L. et al. Block-layer model for intergrowth structures. Nano Res. 14, 3629–3635 (2021). https://doi.org/10.1007/s12274-021-3716-1

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