https://doi.org/10.1140/epjp/s13360-023-04207-7
Regular Article
The electric and magnetic properties of novel two-dimensional H and T’ Phase GdX2 (X = F, Cl, Br, I) from first-principles calculations
1
School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, China
2
Materials Research Department, GSI Helmholtz Centre for Heavy Ion Research, Darmstadt, Germany
3
College of Optoelectronic Engineering, Chengdu University of Information Technology, Chengdu, China
a
luojia@swjtu.edu.cn
g
lanmu@cuit.edu.cn
Received:
14
February
2023
Accepted:
16
June
2023
Published online:
25
June
2023
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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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
