AMaRaNTA: automated first-principles exchange parameters in 2D magnets [Results]

AMaRaNTA stands for Automating Magnetic paRAmeters iN a Tensorial Approach

The aim of the AMaRaNTA package is to implement and automatize the widely used energy-mapping method, namely the 4-state method using density functional theory by removing the laborious, multi-step manual procedures. Based on the AiiDA framework, it extracts full spin-orbit coupling included exchange and anisotropy parameters for 2D magnets. In its current implementation (full workchain publicly available at https://github.com/AMaRaNTA-code), 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.

Present repository is to make available the results obtained using this workchain run on a set of 29 materials, a representative subset of the Materials Cloud 2D Structure database.