二维FePS $_3$、NiPS $_3$和MnPS $_3$的磁各向异性和交换作用的第一性原理计算
Magnetic anisotropy and exchange interactions of two-dimensional FePS$_3$, NiPS$_3$ and MnPS$_3$ from first principles calculations
摘要：
范德华键合的过渡金属磷三硫属化物FePS $_3$、NiPS $_3$和MnPS $_3$最近由于将它们剥离成它们的单层的可能性而引起了新的关注。虽然这三种化合物具有相似的电子结构，但由于交换和磁各向异性的细微差异，磁性结构不同，因此这些材料构成了研究2D磁性不同方面的独特场所。本文从第一性原理出发计算了这三种材料的交换参数和各向异性参数，特别注意了Hubbard参数U的选取。我们发现了一个很强的依赖性的选择U和FePS $_3$的Néel温度的计算值的变化由一个数量级以上的常用值的U的Fe $d$轨道。将计算结果与实验拟合的自旋波光谱参数进行了比较，当选择适当的U值时，我们发现交换常数之间具有很好的一致性。然而，各向异性参数被严重低估的DFT，我们讨论了这种差异的可能来源。
英文摘要：
The van der Waals bonded transition metal phosphorous trichalcogenides FePS$_3$, NiPS$_3$ and MnPS$_3$ have recently attracted renewed attention due to the possibility of exfoliating them into their monolayers. Although the three compounds have similar electronic structure, the magnetic structure differs due to subtle differences in exchange and magnetic anisotropy and the materials thus comprise a unique playground for studying different aspects of magnetism in 2D. Here we calculate the exchange and anisotropy parameters of the three materials from first principles paying special attention to the choice of Hubbard parameter U. We find a strong dependence of the choice of U and show that the calculated Néel temperature of FePS$_3$ varies by an order of magnitude over commonly applied values of U for the Fe $d$-orbitals. The results are compared with parameters fitted to experimental spin-wave spectra of the bulk materials and we find excellent agreement between the exchange constants when a proper value of U is chosen. However, the anisotropy parameters are severely underestimated by DFT and we discuss possible origins of this discrepancy.
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