Systematic determination of a material’s magnetic ground state from first principles

We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials, regardless of their dimensionality. Our methodology is founded on satisfying the stability conditions derived from the linear spin wave theory (LSWT) by optimizing the magnetic structure iteratively. We demonstrate the effectiveness of our method by successfully predicting the experimental magnetic structures of NiO, FePS₃, FeP, MnF₂, FeCl₂, and CuO. In each case, we compared our results with available experimental data and existing theoretical calculations reported in the literature. Finally, we discuss the validity of the method and the possible extensions.

本研究提出一种基于第一性原理计算的自洽方法，用以确定材料的磁基态，无论其维度如何。本方法以线性自旋波理论（LSWT）推导出的稳定性条件为基础，通过迭代优化磁结构。通过成功预测NiO、FePS₃、FeP、MnF₂、FeCl₂和CuO的实验磁结构，我们展示了本方法的有效性。在每种情况下，我们将我们的结果与文献中报道的现有实验数据和理论计算进行了比较。最后，我们讨论了该方法的适用性及其可能的拓展。