AI 中文总结
该研究提出一种通过折叠电子-声子耦合的第一性原理方法计算自旋-声子耦合参数，无需位移磁超胞计算，可直接集成到标准工作流程中，在SrMnO₃上得到验证。
AI 中文摘要
我们提出一种方法，通过折叠电子-声子耦合（EPC），从第一性原理微扰理论计算自旋-声子耦合参数。我们利用磁矩与原子位移的局域特性，采用电子哈密顿量和EPC矩阵的Wannier表象进行研究。将自旋系统映射到经典海森堡哈密顿量，其参数通过在格林函数形式内将局域自旋旋转视为微扰来获得。自旋与声子微扰通过EPC参数相连，EPC参数作为晶格诱导微扰进入紧束缚哈密顿量。将这些晶格微扰与局域自旋旋转结合，我们无需进行位移磁超胞计算即可获得磁交换参数的实空间导数。我们以SrMnO₃为例说明该方法，表明其可直接集成到标准工作流程中。
英文摘要
We present a method to calculate spin-phonon coupling parameters from first-principles perturbation theory by downfolding the electron-phonon coupling (EPC). We exploit the localized nature of magnetic moments and atomic displacements by working in the Wannier representation of the electronic Hamiltonian and the EPC matrix. The spin system is mapped to a classical Heisenberg Hamiltonian, whose parameters are obtained by treating local spin rotations as a perturbation within a Green's-function formalism. The spin and phonon perturbations are connected through the EPC parameters, which enter as lattice-induced perturbations to the tight-binding Hamiltonian. By combining these lattice perturbations with local spin rotations, we obtain real-space derivatives of magnetic exchange parameters without performing displaced magnetic supercell calculations. We illustrate the method on SrMnO$_3$ and show that it can be integrated directly into standard workflows.
Comments12 pages, 7 figures
