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The electric and magnetic properties of novel two-dimensional H and T’ Phase GdX2 (X = F, Cl, Br, I) from first-principles calculations

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Abstract

Two-dimensional rare-earth metal halides with large 4f magnetic moments have been found multiferroic with ferromagnetism, ferroelectricity and ferroelasticity. First-principles calculations within density functional theory are carried out to investigate the structural, electronic, and magnetic properties of novel two-dimensional rare earth metal halides GdX2 (X = F, Cl, Br, I), herein, both H and T’ phase structures are studied. The calculated phonon dispersion relationships indicate that H phase structures are dynamically stable, while the T’ phase GdCl2 GdBr2 and GdI2 can exist as freestanding monolayers. The HSE06 hybrid functional theory combing spin–orbit coupling correction is employed to discover that all four H phase structures and three T’ phase structures harbor the conductive behavior of semiconductors. Based on the calculated exchange interactions and magnetocrystalline anisotropy intensities, Curie temperatures of ferromagnetic H phase GdX2 between 323 and 392 K are predicted by Monte Carlo simulations, while Curie temperature of T’ phase GdI2 is about 111 K. However, T’ phase GdCl2 and GdBr2 exhibit stripe-like antiferromagnetic ground states with Néel temperatures of about 76 and 63 K.

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Data Availability Statement

This manuscript has associated data in a data repository. [Authors' comment: The data that support the findings of this study are available from the corresponding author upon reasonable request.]

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Acknowledgements

This work was supported by the International Postdoctoral Exchange Fellowship Program (No.2020018) hosted and financial supported by The Office of China Postdoctoral Council (OCPC) and the Helmholtz Association (GSI Helmholtz Center for Heavy Ion Research), the National Natural Science Foundation of China (51902272), and Scientific Research Foundation of CUIT (Grant No. KYTZ202172).

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Authors and Affiliations

  1. School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, China

    Jia Luo, Kai Ou, Yongliang Tang, Wenting Zhang, Yuxiang Ni & Hongyan Wang

  2. Materials Research Department, GSI Helmholtz Centre for Heavy Ion Research, Darmstadt, Germany

    Jia Luo

  3. College of Optoelectronic Engineering, Chengdu University of Information Technology, Chengdu, China

    Mu Lan

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  1. Jia Luo
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  2. Kai Ou
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Correspondence to Jia Luo or Mu Lan.

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Luo, J., Ou, K., Tang, Y. et al. The electric and magnetic properties of novel two-dimensional H and T’ Phase GdX2 (X = F, Cl, Br, I) from first-principles calculations. Eur. Phys. J. Plus 138, 563 (2023). https://doi.org/10.1140/epjp/s13360-023-04207-7

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