Logo del repository
  1. Home
 
Opzioni

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

Orlando, Federico
•
Droghetti, Andrea
•
Varrassi, Lorenzo
altro
Picozzi, Silvia
2026
  • journal article

Periodico
NPJ COMPUTATIONAL MATERIALS
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.
DOI
10.1038/s41524-026-01968-4
Archivio
https://hdl.handle.net/20.500.11767/151870
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-105035892865
https://arxiv.org/abs/2509.20226
https://ricerca.unityfvg.it/handle/20.500.11767/151870
Diritti
open access
license:creative commons
license uri:http://creativecommons.org/licenses/by/4.0/
Soggetti
  • Settore FIS/03 - Fisi...

  • Settore PHYS-04/A - F...

google-scholar
Get Involved!
  • Source Code
  • Documentation
  • Slack Channel
Make it your own

DSpace-CRIS can be extensively configured to meet your needs. Decide which information need to be collected and available with fine-grained security. Start updating the theme to match your nstitution's web identity.

Need professional help?

The original creators of DSpace-CRIS at 4Science can take your project to the next level, get in touch!

Realizzato con Software DSpace-CRIS - Estensione mantenuta e ottimizzata da 4Science

  • Impostazioni dei cookie
  • Informativa sulla privacy
  • Accordo con l'utente finale
  • Invia il tuo Feedback