AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
arXiv:2509.20226 · doi:10.1038/s41524-026-01968-4
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 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.
13 pages, 5 figures
References in corpus (60)
- Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
- Anyons in an exactly solved model and beyond
- Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
- A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
- Gate-tunable Room-temperature Ferromagnetism in Two-dimensional FeGeTe
- Spontaneous Skyrmion Ground States in Magnetic Metals
- Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
- Magnetic 2D materials and heterostructures
- Giant Tunneling Magnetoresistance in Spin-Filter van der Waals Heterostructures
- The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
- Prediction and observation of the first antiferromagnetic topological insulator
- Ising-Type Magnetic Ordering in Atomically Thin FePS3
- Topological axion states in magnetic insulator MnBiTe with the quantized magnetoelectric effect
- Generic spin model for the honeycomb iridates beyond the Kitaev limit
- On the origin of magnetic anisotropy in two dimensional CrI
- Recent Progress of the Computational 2D Materials Database (C2DB)
- Calculations of Hubbard U from first-principles
- Tunneling spin valves based on FeGeTe/hBN/FeGeTe van der Waals heterostructures
- Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides
- Low-temperature properties of classical, geometrically frustrated antiferromagnets
- Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles
- Electronic and magnetic properties of single-layer MPX metal phosphorous trichalcogenides
- Evidence for a single-layer van der Waals multiferroic
- Skyrmions and Anomalous Hall Effect in a Dzyloshinskii-Moriya Spiral Magnet
- TB2J: a python package for computing magnetic interaction parameters
- AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
- Very large Dzyaloshinskii-Moriya interaction in two-dimensional Janus manganese dichalcogenides and its application to realize skyrmion states
- Magnetic Skyrmion State in Janus Monolayers of Chromium Trihalides Cr(I,X)3
- Spontaneous skyrmionic lattice from anisotropic symmetric exchange in a Ni-halide monolayer
- Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
- Possible Kitaev Quantum Spin Liquid State in 2D Materials with S=3/2
- General Theory for the Ferroelectric Polarization Induced by Spin-Spiral Order
- Competing magnetic interactions in the antiferromagnetic topological insulator MnBiTe
- The magnetic exchange parameters and anisotropy of the quasi-two dimensional antiferromagnet NiPS
- Calculation of the exchange constants of the Heisenberg model in the plane-wave based methods using the Green's function approach
- On the self-consistent spin-wave theory of layered Heisenberg magnets
- Two-dimensional altermagnets from high throughput computational screening: symmetry requirements, chiral magnons and spin-orbit effects
- High throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
- Frustrated two dimensional quantum magnets
- Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods
- Giant Biquadratic Exchange in 2D Magnets and its Role in Stabilizing Ferromagnetism of NiCl2 Monolayer
- Magnetic anisotropy and exchange interactions of two-dimensional FePS, NiPS and MnPS from first principles calculations
- Controlling magnetic exchange and anisotropy by non-magnetic ligand substitution in layered MPX3 (M = Ni, Mn; X = S, Se)
- Microscopic origin of multiferroic order in monolayer NiI
- Realistic Spin Model for Multiferroic NiI
- Interplay of altermagnetism and weak ferromagnetism in two-dimensional RuF
- Limited ferromagnetic interactions in monolayers of MPS (M=Mn, Ni)
- Two-dimensional ferroelectrics from high throughput computational screening
- Microscopic origin of magnetism in monolayer transition metal dihalides
- Comparison of first-principles methods to extract magnetic parameters in ultra-thin films: Co/Pt(111)
- Electronic structure and magnetic properties of few-layer CrGeTe: the key role of nonlocal electron-electron interaction effects
- Anisotropic Dzyaloshinskii-Moriya interaction and topological magnetism in two-dimensional magnets protected by P4-m2 crystal symmetry
- Ni-based transition-metal trichalcogenide monolayer: a strongly correlated quadruple-layer graphene
- Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations
- Exchange interactions from a nonorthogonal basis set: from bulk ferromagnets to the magnetism in low-dimensional graphene systems
- Relativistic magnetic interactions from non-orthogonal basis sets
- Spin order dependent skyrmion stabilization in MnFeCoGe hexagonal magnets
- Hole doping as an efficient route to increase the Curie temperature in monolayer CrI
- Contrasting magnetism in VPS3 and CrI3 monolayers with the common honeycomb S = 3/2 spin lattice
- Magnetoelectricity of Topological Solitons in 2D Magnets