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Structure search of two-dimensional systems using CALYPSO methodology

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Abstract

The dimensionality of structures allows materials to be classified into zero-, one-, two-, and three-dimensional systems. Two-dimensional (2D) systems have attracted a great deal of attention and typically include surfaces, interfaces, and layered materials. Due to their varied properties, 2D systems hold promise for applications such as electronics, optoelectronics, magnetronics, and valleytronics. The design of 2D systems is an area of intensive research because of the rapid development of ab initio structure-searching methods. In this paper, we highlight recent research progress on accelerating the design of 2D systems using the CALYPSO methodology. Challenges and perspectives for future developments in 2D structure prediction methods are also presented.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Nos. 12034009, 91961204, 11874175, 11874176, 11974134, and 12074138), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB33000000), the Fundamental Research Funds for the Central Universities (Jilin University, JLU), the Program for JLU Science and Technology Innovative Research Team (JLU-STIRT), and Jilin Province Outstanding Young Talents Project No. 20190103040JH.

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Authors and Affiliations

  1. International Center for Computational Method & Software, College of Physics, Jilin University, Changchun, 130012, China

    Pengyue Gao, Hanyu Liu, Jian Lv, Yanchao Wang & Yanming Ma

  2. State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, China

    Pengyue Gao, Hanyu Liu, Jian Lv, Yanchao Wang & Yanming Ma

  3. Center for Green Research on Energy and Environmental Materials (GREEN) and International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki, 305-0044, Japan

    Bo Gao

  4. College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, 310014, China

    Shaohua Lu

  5. International Center of Future Science, Jilin University, Changchun, 130012, China

    Yanming Ma

Authors
  1. Pengyue Gao
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  2. Bo Gao
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  3. Shaohua Lu
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  4. Hanyu Liu
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  5. Jian Lv
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  6. Yanchao Wang
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  7. Yanming Ma
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Corresponding author

Correspondence to Jian Lv.

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This article can also be found at http://journal.hep.com.cn/fop/EN/10.1007/s11467-021-1109-2.

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Gao, P., Gao, B., Lu, S. et al. Structure search of two-dimensional systems using CALYPSO methodology. Front. Phys. 17, 23203 (2022). https://doi.org/10.1007/s11467-021-1109-2

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