Doping with alien transition-metal atoms is an effective method to tune the magnetic properties of two-dimensional magnetic material Fe₃GeTe₂. Using first principles calculation, we investigated the magnetic properties of Fe₃GeTe₂ doped with 3d atoms such as V, Cr, Mn, etc. Calculation results indicate that site I is more energetically favorable than site II for all 3d atoms, except for Co-doped Fe₃GeTe₂. Doping of these 3d atoms leads to significant variations of the average magnetic moment of Fe^I and Fe^II atoms. The magnetic moment of Fe^I decreased substantially for all 3d atom-doped-Fe₃GeTe₂ systems, except for the Co-doped system. Compared to Fe^I, the magnetic moment of Fe^II is more sensitive to doping with 3d-atoms. The observed variations of the magnetic moment can be explained by the electron-transfer of the doped atoms. These results can aid future experimental studies and provide valuable information for the development of Fe₃GeTe₂-based spin electronic devices.

掺杂外来过渡金属原子是调节二维磁性材料Fe ₃ GeTe ₂的磁性能的有效方法。使用第一性原理计算，我们研究了掺杂3d原子（例如V，Cr，Mn等）的Fe ₃ GeTe ₂的磁性能。计算结果表明，对于所有3d原子，除Co之外，I位置在能量上均优于II位置。掺杂的Fe ₃ GeTe ₂。这些3d原子的掺杂会导致Fe ^I和Fe ^II原子的平均磁矩发生明显变化。对于所有3d原子掺杂的Fe ₃，Fe ^I的磁矩均显着降低GeTe ₂系统，共掺杂系统除外。与Fe ^I相比，Fe ^II的磁矩对3d原子掺杂更敏感。观察到的磁矩变化可以通过掺杂原子的电子转移来解释。这些结果可以帮助将来的实验研究，并为基于Fe ₃ GeTe ₂的自旋电子器件的开发提供有价值的信息。