论文标题
Fe $ _3 $ gete $ _2 $的磁场状态和电子掺杂调谐：第一原理研究
Magnetic ground state and electron doping tuning of Curie temperature in Fe$_3$GeTe$_2$: first-principles studies
论文作者
论文摘要
固有的磁性范德华（VDW）材料引起了很多关注，尤其是fe $ _ {3} $ gete $ _ {2} $（FGT），它表现出高度可调的属性。但是，尽管做出了巨大的努力，但仍有一些具有挑战性的问题要解决。在这里，使用第一原理线性响应方法，我们对散装和单层FGT进行了全面的研究。我们发现，尽管FGT中的磁交换相互作用是挫败的，但我们的蒙特卡洛模拟与总能量计算一致，证实了散装FGT的基态确实是铁磁性的（FM）。微小的电子掺杂会减少磁性挫败感，从而显着升高Curie温度。我们还计算了自旋波散，并在磁杆光谱中找到一个小的自旋隙以及几乎平坦的频带。这些特征可用于与未来的中子散射测量值进行比较，并最终阐明了这种二维家族材料中的微观磁性机制。
Intrinsic magnetic van der Waals (vdW) materials have attracted much attention, especially Fe$_{3}$GeTe$_{2}$ (FGT), which exhibits highly tunable properties. However, despite vast efforts, there are still several challenging issues to be resolved. Here using a first-principles linear-response approach, we carry out comprehensive investigation of both bulk and monolayer FGT. We find that although the magnetic exchange interactions in FGT are frustrated, our Monte Carlo simulations agree with the total energy calculations, confirming that the ground state of bulk FGT is indeed ferromagnetic (FM). A tiny electron doping reduces the magnetic frustration, resulting in significant increasing of the Curie temperature. We also calculate the spin-wave dispersion, and find a small spin gap as well as a nearly flat band in the magnon spectra. These features can be used to compare with the future neutron scattering measurement and finally clarify the microscopic magnetic mechanism in this two-dimensional family materials.
