AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
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arXiv
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| Autores principales: | , , , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866915928499814400 |
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| author | Orlando, Federico Droghetti, Andrea Varrassi, Lorenzo Cuono, Giuseppe Franchini, Cesare Barone, Paolo Marrazzo, Antimo Gibertini, Marco Stavrić, Srdjan Picozzi, Silvia |
| author_facet | Orlando, Federico Droghetti, Andrea Varrassi, Lorenzo Cuono, Giuseppe Franchini, Cesare Barone, Paolo Marrazzo, Antimo Gibertini, Marco Stavrić, Srdjan Picozzi, Silvia |
| contents | 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 different 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 it 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, specifically 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, automated and reproducible screening of magnetic interactions, with clear potential for high-throughput simulations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_20226 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets Orlando, Federico Droghetti, Andrea Varrassi, Lorenzo Cuono, Giuseppe Franchini, Cesare Barone, Paolo Marrazzo, Antimo Gibertini, Marco Stavrić, Srdjan Picozzi, Silvia Materials Science 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 different 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 it 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, specifically 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, automated and reproducible screening of magnetic interactions, with clear potential for high-throughput simulations. |
| title | AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.20226 |