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Updated: Jun 23, 2025

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TaF4: A Novel Two-Dimensional Antiferromagnetic Material with a High Néel Temperature Investigated Using
Jia Luo1, Qingkai Zhang1, Jindong Lin1
1Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610032, China.
Abstract:
The structural, electronic, and magnetic properties of a novel two-dimensional monolayer material, TaF4, are investigated using first-principles calculations. The dynamical and thermal stabilities of two-dimensional monolayer TaF4 were confirmed using its phonon dispersion spectrum and molecular dynamics calculations. The band structure obtained via the high-accuracy HSE06 (Heyd-Scuseria-Ernzerhof 2006) functional theory revealed that monolayer two-dimensional TaF4 is an indirect bandgap semiconductor with a bandgap width of 2.58 eV. By extracting the exchange interaction intensities and magnetocrystalline anisotropy energy in a J1-J2-J3-K Heisenberg model, it was found that two-dimensional monolayer TaF4 possesses a Néel-type antiferromagnetic ground state and has a relatively high Néel temperature (208 K) and strong magnetocrystalline anisotropy energy (2.06 meV). These results are verified via the magnon spectrum.
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