论文标题
从头开始的磁交换参数的方法：\\普通四州能量映射在海森堡自旋汉密尔顿
Ab initio methodology for magnetic exchange parameters: \\Generic four-state energy mapping on Heisenberg spin Hamiltonian
论文作者
论文摘要
2D磁性材料领域的最新发展促使可靠的理论方法来确定磁性特性。在可用的方法中，基于密度功能理论的Ab Initi算四状态映射是一种强大的技术，可以计算Heisenberg Spin模型中的磁交换相互作用。尽管所需的公式是在较早的工作中解释的，但在这些研究中考虑的哈密顿量总是与j-matrix是抗对称的具体情况相对应的，在其他情况下可能会误导。因此，使用最通用的Heisenberg自旋哈密顿式的形式，我们在这里得出了通用公式。通过适当选择四种不同的磁性状态，单个公式控制了任何考虑的旋转位点的交换相互作用矩阵的所有元素。
The recent development in the field of 2D magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on Density Functional Theory stands out as a powerful technique to calculate the magnetic exchange interaction in the Heisenberg spin model. Although the required formulae were explained in earlier works, the considered Hamiltonian in those studies always corresponded to the specific case that J-matrix is anti-symmetric, which may be misleading in other cases. Therefore, using the most general form of the Heisenberg spin Hamiltonian, we here derive the generic formulae. With a proper choice of four different magnetic states, a single formula governs all elements of the exchange interaction matrix for any considered pair of spin sites.
