TB2J: A python package for computing magnetic interaction parameters

We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii-Moriya, between atoms of magnetic crystals from the results of density functional calculations. The program is based on the Green’s function method with the local rigid spin rotation treated as a perturbation. As input, the package uses the output of either Wannier90, which is interfaced with many density functional theory packages, or of codes based on localized orbitals. One of the main interest of the code is that it requires only one first-principles electronic structure calculation in the non-relativistic case (or three in the relativistic case) and from the primitive cell only to obtain the magnetic interactions up to long distances, instead of first-principles calculations of many different magnetic configurations and large supercells. The output of TB2J can be used directly for the adiabatic magnon band structure and spin dynamics calculations. A minimal user input is needed, which allows for easy integration into high-throughput workflows.

本报告推出TB2J，一款Python软件包，旨在自动计算磁性晶体原子间的磁相互作用，包括交换作用和Dzyaloshinskii-Moriya相互作用。该程序基于格林函数方法，并将局部刚性自旋旋转视为微扰进行处理。作为输入，该软件包采用Wannier90的输出，Wannier90与众多密度泛函理论软件包相接口，或基于局域轨道的代码输出。该代码的主要特点在于，在非相对论情况下仅需进行一次（或相对论情况下三次）第一性原理电子结构计算，并仅从原始晶胞出发，即可获得长程磁相互作用，而无需对多种不同的磁性配置和大型超晶胞进行第一性原理计算。TB2J的输出可直接用于绝热磁子能带结构和自旋动力学计算。该软件包所需用户输入最少，便于轻松集成到高通量工作流程中。