Luo Jia, Zhang Qingkai, Lin Jindong, Ni Yuxiang, Wang Hongyan, Tang Yongliang, Lan Mu
Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610032, China.
College of Optoelectronic Engineering, Chengdu University of Information Technology, Chengdu 610103, China.
Materials (Basel). 2024 Jun 6;17(11):2780. doi: 10.3390/ma17112780.
The structural, electronic, and magnetic properties of a novel two-dimensional monolayer material, TaF, are investigated using first-principles calculations. The dynamical and thermal stabilities of two-dimensional monolayer TaF 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 TaF 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 --- Heisenberg model, it was found that two-dimensional monolayer TaF 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.
利用第一性原理计算研究了一种新型二维单层材料TaF的结构、电子和磁性性质。通过声子色散谱和分子动力学计算证实了二维单层TaF的动力学和热稳定性。通过高精度的HSE06（Heyd-Scuseria-Ernzerhof 2006）泛函理论得到的能带结构表明，二维单层TaF是一种间接带隙半导体，带隙宽度为2.58 eV。通过在海森堡模型中提取交换相互作用强度和磁晶各向异性能量，发现二维单层TaF具有奈尔型反铁磁基态，并且具有相对较高的奈尔温度（208 K）和较强的磁晶各向异性能量（2.06 meV）。这些结果通过磁振子谱得到了验证。
