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TaF 4 : A Novel Two-Dimensional Antiferromagnetic Material with a High Néel Temperature Investigated Using First-Principles Calculations.
- Source :
-
Materials (1996-1944) . Jun2024, Vol. 17 Issue 11, p2780. 9p. - Publication Year :
- 2024
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 19961944
- Volume :
- 17
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Materials (1996-1944)
- Publication Type :
- Academic Journal
- Accession number :
- 177867064
- Full Text :
- https://doi.org/10.3390/ma17112780