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Research Article

Block-layer model for intergrowth structures

Zhicheng Wang1,Siqi Wu1Liangwen Ji1Guanghan Cao1,2( )
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;
Collaborative Innovation Centre of Advanced Microstructures,Nanjing University, Nanjing,,210093,China;

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

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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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Nano Research
Pages 3629-3635
Cite this article:
Wang Z, Wu S, Ji L, et al. Block-layer model for intergrowth structures. Nano Research, 2021, 14(10): 3629-3635. https://doi.org/10.1007/s12274-021-3716-1
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Received: 26 March 2021
Revised: 17 June 2021
Accepted: 24 June 2021
Published: 09 July 2021
© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2021
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