Abstract Two-dimensional (2D) magnets host a wide range of exotic magnetic textures, whose low-energy excitations and finite-temperature properties are typically described by effective spin models based on Heisenberg-like Hamiltonians. A key challenge in this framework is the reliable determination, from ab initio calculations, of exchange parameters and their anisotropic components, crucial for stabilising long-range order. Among the strategies proposed for this task, the energy-mapping method, based on total-energy calculations within Density Functional Theory (DFT), is the most widely adopted, but typically requires laborious, multi-step procedures. To overcome this limitation, we introduce AMaRaNTA (Automating Magnetic paRAmeters iN a Tensorial Approach), a computational package that systematically automates the energy-mapping method, through its “four-state” formulation, to extract exchange and anisotropy parameters in 2D magnets. In its current implementation, AMaRaNTA returns the nearest-neighbour exchange tensor, complemented by scalar parameters for second- and third-nearest-neighbour exchange interactions as well as single-ion anisotropy. Together, these provide a minimal yet sufficient set of parameters to capture magnetic frustration and anisotropies, essential for stabilising several observed magnetic states in 2D materials. Applied to a representative subset of the Materials Cloud 2D Structure database, AMaRaNTA demonstrates robust and reproducible screening of magnetic interactions, with clear potential for high-throughput simulations.
Orlando et al. (Tue,) studied this question.